(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide

C29H27N5O4S — CID 142376431

IUPAC(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O
InChIInChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyNEEJFOMGDSUUOO-SANMLTNESA-N
MW541.63 g/mol
LogP3.90
Rot. Bonds9

About (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide

(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide (PubChem CID 142376431) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
PubChem CID142376431
Molecular FormulaC29H27N5O4S
Molecular Weight541.63 g/mol
Exact Mass541.18
IUPAC Name(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O
InChIInChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyNEEJFOMGDSUUOO-SANMLTNESA-N
XLogP3.90
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide with MolForge

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Related Compounds

3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
CID 135124564
N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529225
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
2-chloro-5-cyano-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114956174
(3R)-3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-3-ylamino)ethyl]propanamide
CID 97282614
N-(5-cyano-2-methylphenyl)pyridine-3-sulfonamide
CID 62105428
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529154
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide
CID 86814918
2-(4-cyanophenoxy)-N-pyridin-3-ylacetamide
CID 24707250
2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114956176
2-(dimethylamino)-4-oxo-4-(pyridin-3-ylamino)butanoic acid
CID 44993995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide (CID 142376431) is (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide is Cc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O.
What is the InChIKey of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The InChIKey is NEEJFOMGDSUUOO-SANMLTNESA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide has a molecular weight of 541.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 142376431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).