(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide

C21H28BrFN2O4S2 — CID 132526490

IUPAC(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C[C@](C)(NS(=O)C(C)(C)C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C21H28BrFN2O4S2/c1-20(2,3)30(26)24-21(4,18-13-15(22)7-12-19(18)23)14-31(27,28)25(5)16-8-10-17(29-6)11-9-16/h7-13,24H,14H2,1-6H3/t21-,30?/m0/s1
InChIKeyUHOSKSBBPHCRKA-UHWFRNQFSA-N
MW535.50 g/mol
LogP4.33
Rot. Bonds8

About (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide

(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide (PubChem CID 132526490) has the molecular formula C21H28BrFN2O4S2 and a molecular weight of 535.50 g/mol. Its IUPAC name is (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
PubChem CID132526490
Molecular FormulaC21H28BrFN2O4S2
Molecular Weight535.50 g/mol
Exact Mass534.07
IUPAC Name(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C[C@](C)(NS(=O)C(C)(C)C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C21H28BrFN2O4S2/c1-20(2,3)30(26)24-21(4,18-13-15(22)7-12-19(18)23)14-31(27,28)25(5)16-8-10-17(29-6)11-9-16/h7-13,24H,14H2,1-6H3/t21-,30?/m0/s1
InChIKeyUHOSKSBBPHCRKA-UHWFRNQFSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
2,5-dibromo-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 62004233
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 161427209
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
(2R)-2-amino-2-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide;(2R)-2-amino-2-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide;(2R)-2-amino-2-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-N-methylpropane-1-sulfonamide;(2R)-2-(5-bromo-2-fluorophenyl)-2-[[(R)-tert-butylsulfinyl]amino]-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide;(R)-N-[1-(5-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide;N,2-dimethylcyclohexan-1-amine;1-(5-fluoro-2-pyridinyl)ethanone;N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 161372616
(R)-N-[(2R)-2-(3-bromo-2,6-difluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409315
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide
CID 129202055

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide?
The IUPAC name of (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide (CID 132526490) is (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide is COc1ccc(N(C)S(=O)(=O)C[C@](C)(NS(=O)C(C)(C)C)c2cc(Br)ccc2F)cc1.
What is the InChIKey of (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide?
The InChIKey is UHOSKSBBPHCRKA-UHWFRNQFSA-N. The full InChI is InChI=1S/C21H28BrFN2O4S2/c1-20(2,3)30(26)24-21(4,18-13-15(22)7-12-19(18)23)14-31(27,28)25(5)16-8-10-17(29-6)11-9-16/h7-13,24H,14H2,1-6H3/t21-,30?/m0/s1.
What are the key properties of (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide?
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide has a molecular weight of 535.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 132526490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).