(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C17H18N4O3S2 — CID 7761820

IUPAC(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H18N4O3S2/c1-10-8-11(2)20-17(15(10)9-18)25-12(3)16(22)21-13-4-6-14(7-5-13)26(19,23)24/h4-8,12H,1-3H3,(H,21,22)(H2,19,23,24)/t12-/m0/s1
InChIKeyVTGGHNJGAXWLJS-LBPRGKRZSA-N
MW390.49 g/mol
LogP2.34
Rot. Bonds5

About (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 7761820) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID7761820
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H18N4O3S2/c1-10-8-11(2)20-17(15(10)9-18)25-12(3)16(22)21-13-4-6-14(7-5-13)26(19,23)24/h4-8,12H,1-3H3,(H,21,22)(H2,19,23,24)/t12-/m0/s1
InChIKeyVTGGHNJGAXWLJS-LBPRGKRZSA-N
XLogP2.34
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25037062
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40552281
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46624921
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25044931
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40552294
4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295434
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25043685
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 40810012
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42981996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 7761820) is (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is VTGGHNJGAXWLJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-10-8-11(2)20-17(15(10)9-18)25-12(3)16(22)21-13-4-6-14(7-5-13)26(19,23)24/h4-8,12H,1-3H3,(H,21,22)(H2,19,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 390.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 7761820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).