4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

C19H22N6O4S2 — CID 139360855

IUPAC4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(NS(=O)(=O)CCO)ccn2)c1
InChIInChI=1S/C19H22N6O4S2/c1-13(30-19-23-21-12-25(19)2)14-4-3-5-15(10-14)22-18(27)17-11-16(6-7-20-17)24-31(28,29)9-8-26/h3-7,10-13,26H,8-9H2,1-2H3,(H,20,24)(H,22,27)/t13-/m0/s1
InChIKeyVEEVUMLZIWCBRC-ZDUSSCGKSA-N
MW462.56 g/mol
LogP2.05
Rot. Bonds9

About 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139360855) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID139360855
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Name4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(NS(=O)(=O)CCO)ccn2)c1
InChIInChI=1S/C19H22N6O4S2/c1-13(30-19-23-21-12-25(19)2)14-4-3-5-15(10-14)22-18(27)17-11-16(6-7-20-17)24-31(28,29)9-8-26/h3-7,10-13,26H,8-9H2,1-2H3,(H,20,24)(H,22,27)/t13-/m0/s1
InChIKeyVEEVUMLZIWCBRC-ZDUSSCGKSA-N
XLogP2.05
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(methylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139350109
4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide
CID 139360965
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177
4-[(3R)-3-hydroxypiperidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 165378907
4-chloro-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
CID 139350195
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoxaline-2-carboxamide
CID 139349698
4,6-dimethyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360749
3-methyl-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 167936827
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360505
4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360531
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
CID 167936360

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139360855) is 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(NS(=O)(=O)CCO)ccn2)c1.
What is the InChIKey of 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is VEEVUMLZIWCBRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-13(30-19-23-21-12-25(19)2)14-4-3-5-15(10-14)22-18(27)17-11-16(6-7-20-17)24-31(28,29)9-8-26/h3-7,10-13,26H,8-9H2,1-2H3,(H,20,24)(H,22,27)/t13-/m0/s1.
What are the key properties of 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfonylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).