N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide

C21H27N3O4S — CID 4827163

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-28-21-18(9-8-12-22-21)20(25)23-17-11-10-16(2)19(15-17)29(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25)
InChIKeyNYRPUJORGCVEOR-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.61
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide (PubChem CID 4827163) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide
PubChem CID4827163
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-28-21-18(9-8-12-22-21)20(25)23-17-11-10-16(2)19(15-17)29(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25)
InChIKeyNYRPUJORGCVEOR-UHFFFAOYSA-N
XLogP3.61
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide (CID 4827163) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide is CCOc1ncccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide?
The InChIKey is NYRPUJORGCVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-21-18(9-8-12-22-21)20(25)23-17-11-10-16(2)19(15-17)29(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 4827163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).