N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide

C23H26N4O3S2 — CID 55455800

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C#N
InChIInChI=1S/C23H26N4O3S2/c1-31-23-20(15-24)19(14-21(26-23)16-9-10-16)22(28)25-17-7-6-8-18(13-17)32(29,30)27-11-4-2-3-5-12-27/h6-8,13-14,16H,2-5,9-12H2,1H3,(H,25,28)
InChIKeyGQYRYTBMRYTHJC-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.37
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide (PubChem CID 55455800) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
PubChem CID55455800
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C#N
InChIInChI=1S/C23H26N4O3S2/c1-31-23-20(15-24)19(14-21(26-23)16-9-10-16)22(28)25-17-7-6-8-18(13-17)32(29,30)27-11-4-2-3-5-12-27/h6-8,13-14,16H,2-5,9-12H2,1H3,(H,25,28)
InChIKeyGQYRYTBMRYTHJC-UHFFFAOYSA-N
XLogP4.37
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
5-cyclopropyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 31810077
2-methyl-6-phenyl-N-(3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 27006276
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120035
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
1,3,6-trimethyl-N-(3-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16620957
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide (CID 55455800) is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide is CSc1nc(C2CC2)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C#N.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide?
The InChIKey is GQYRYTBMRYTHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-31-23-20(15-24)19(14-21(26-23)16-9-10-16)22(28)25-17-7-6-8-18(13-17)32(29,30)27-11-4-2-3-5-12-27/h6-8,13-14,16H,2-5,9-12H2,1H3,(H,25,28).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide is sourced from PubChem (CID 55455800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).