N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

C27H33ClN2O4S2 — CID 146240519

IUPACN-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1ccc(-c2ccccc2Cl)c(-c2cn(C)c(=O)cc2[C@H](C)NS(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClN2O4S2/c1-7-36(33,34)17-19-12-13-20(21-10-8-9-11-25(21)28)23(14-19)24-16-30(6)26(31)15-22(24)18(2)29-35(32)27(3,4)5/h8-16,18,29H,7,17H2,1-6H3/t18-,35?/m0/s1
InChIKeyLMVQBPKAILPIMW-KGLKKXCDSA-N
MW549.16 g/mol
LogP5.42
Rot. Bonds8

About N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 146240519) has the molecular formula C27H33ClN2O4S2 and a molecular weight of 549.16 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID146240519
Molecular FormulaC27H33ClN2O4S2
Molecular Weight549.16 g/mol
Exact Mass548.16
IUPAC NameN-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1ccc(-c2ccccc2Cl)c(-c2cn(C)c(=O)cc2[C@H](C)NS(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33ClN2O4S2/c1-7-36(33,34)17-19-12-13-20(21-10-8-9-11-25(21)28)23(14-19)24-16-30(6)26(31)15-22(24)18(2)29-35(32)27(3,4)5/h8-16,18,29H,7,17H2,1-6H3/t18-,35?/m0/s1
InChIKeyLMVQBPKAILPIMW-KGLKKXCDSA-N
XLogP5.42
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-bromo-1-methyl-2-oxo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 122588655
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709
1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
CID 134514491
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
CID 134514308
(R)-N-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 87146010
4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150320241
N-[1-(2-chloroquinolin-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 154591603
3-ethylfluoren-9-one
CID 11344805

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 146240519) is N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is CCS(=O)(=O)Cc1ccc(-c2ccccc2Cl)c(-c2cn(C)c(=O)cc2[C@H](C)NS(=O)C(C)(C)C)c1.
What is the InChIKey of N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LMVQBPKAILPIMW-KGLKKXCDSA-N. The full InChI is InChI=1S/C27H33ClN2O4S2/c1-7-36(33,34)17-19-12-13-20(21-10-8-9-11-25(21)28)23(14-19)24-16-30(6)26(31)15-22(24)18(2)29-35(32)27(3,4)5/h8-16,18,29H,7,17H2,1-6H3/t18-,35?/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 549.16 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146240519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).