N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide

C19H23N3O4S — CID 3576110

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H23N3O4S/c1-14-6-8-16(21-19(24)15-7-9-18(23)20-13-15)12-17(14)27(25,26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyGGXAVIWQKKFUKQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.50
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 3576110) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID3576110
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H23N3O4S/c1-14-6-8-16(21-19(24)15-7-9-18(23)20-13-15)12-17(14)27(25,26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyGGXAVIWQKKFUKQ-UHFFFAOYSA-N
XLogP2.50
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide (CID 3576110) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is GGXAVIWQKKFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-6-8-16(21-19(24)15-7-9-18(23)20-13-15)12-17(14)27(25,26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 3576110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).