1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide

C84H99F3N6O15S6 — CID 157322125

IUPAC1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)C[S@@](=O)C(C)(C)C)c1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)N(C)C)ccc1C(=O)c1ccc(F)cc1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35FN2O5S2.C28H33FN2O5S2.C27H31FN2O5S2/c1-19(17-38(35)29(2,3)4)24-15-27(33)32(7)16-26(24)25-14-20(18-39(36,37)31(5)6)8-13-23(25)28(34)21-9-11-22(30)12-10-21;1-18(16-37(34)28(2,3)4)23-14-26(32)31(6)15-25(23)24-13-19(17-38(35,36)30-5)7-12-22(24)27(33)20-8-10-21(29)11-9-20;1-17(15-36(33)27(2,3)4)22-13-25(31)30(5)14-24(22)23-12-18(16-37(29,34)35)6-11-21(23)26(32)19-7-9-20(28)10-8-19/h8-16,19H,17-18H2,1-7H3;7-15,18,30H,16-17H2,1-6H3;6-14,17H,15-16H2,1-5H3,(H2,29,34,35)/t19-,38-;18-,37-;17-,36-/m111/s1
InChIKeyBEHFTGJFUJUXCU-SGKSKPHCSA-N
MW1682.14 g/mol
LogP12.45
Rot. Bonds26

About 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide

1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 157322125) has the molecular formula C84H99F3N6O15S6 and a molecular weight of 1682.14 g/mol. Its IUPAC name is 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide
PubChem CID157322125
Molecular FormulaC84H99F3N6O15S6
Molecular Weight1682.14 g/mol
Exact Mass1680.54
IUPAC Name1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)C[S@@](=O)C(C)(C)C)c1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)N(C)C)ccc1C(=O)c1ccc(F)cc1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35FN2O5S2.C28H33FN2O5S2.C27H31FN2O5S2/c1-19(17-38(35)29(2,3)4)24-15-27(33)32(7)16-26(24)25-14-20(18-39(36,37)31(5)6)8-13-23(25)28(34)21-9-11-22(30)12-10-21;1-18(16-37(34)28(2,3)4)23-14-26(32)31(6)15-25(23)24-13-19(17-38(35,36)30-5)7-12-22(24)27(33)20-8-10-21(29)11-9-20;1-17(15-36(33)27(2,3)4)22-13-25(31)30(5)14-24(22)23-12-18(16-37(29,34)35)6-11-21(23)26(32)19-7-9-20(28)10-8-19/h8-16,19H,17-18H2,1-7H3;7-15,18,30H,16-17H2,1-6H3;6-14,17H,15-16H2,1-5H3,(H2,29,34,35)/t19-,38-;18-,37-;17-,36-/m111/s1
InChIKeyBEHFTGJFUJUXCU-SGKSKPHCSA-N
XLogP12.45
TPSA312.13 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.14
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 134514343
N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139484609
4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484730
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484784
4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484857
4-[(1R)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484909
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one
CID 139484912
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484979
4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485001
4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485058
(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139486980
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxopyridin-4-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493438

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide (CID 157322125) is 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)C[S@@](=O)C(C)(C)C)c1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)N(C)C)ccc1C(=O)c1ccc(F)cc1.C[C@H](C[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is BEHFTGJFUJUXCU-SGKSKPHCSA-N. The full InChI is InChI=1S/C29H35FN2O5S2.C28H33FN2O5S2.C27H31FN2O5S2/c1-19(17-38(35)29(2,3)4)24-15-27(33)32(7)16-26(24)25-14-20(18-39(36,37)31(5)6)8-13-23(25)28(34)21-9-11-22(30)12-10-21;1-18(16-37(34)28(2,3)4)23-14-26(32)31(6)15-25(23)24-13-19(17-38(35,36)30-5)7-12-22(24)27(33)20-8-10-21(29)11-9-20;1-17(15-36(33)27(2,3)4)22-13-25(31)30(5)14-24(22)23-12-18(16-37(29,34)35)6-11-21(23)26(32)19-7-9-20(28)10-8-19/h8-16,19H,17-18H2,1-7H3;7-15,18,30H,16-17H2,1-6H3;6-14,17H,15-16H2,1-5H3,(H2,29,34,35)/t19-,38-;18-,37-;17-,36-/m111/s1.
What are the key properties of 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide?
1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 1682.14 g/mol, XLogP of 12.45, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).