2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide

C22H25N3O4S — CID 25482836

IUPAC2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C22H25N3O4S/c1-29-19-12-10-17(11-13-19)20-8-3-2-6-14-25(20)22(26)16-24-30(27,28)21-9-5-4-7-18(21)15-23/h4-5,7,9-13,20,24H,2-3,6,8,14,16H2,1H3/t20-/m0/s1
InChIKeyOMOSDGSHNXRKEY-FQEVSTJZSA-N
MW427.53 g/mol
LogP2.99
Rot. Bonds6

About 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide

2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 25482836) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID25482836
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C22H25N3O4S/c1-29-19-12-10-17(11-13-19)20-8-3-2-6-14-25(20)22(26)16-24-30(27,28)21-9-5-4-7-18(21)15-23/h4-5,7,9-13,20,24H,2-3,6,8,14,16H2,1H3/t20-/m0/s1
InChIKeyOMOSDGSHNXRKEY-FQEVSTJZSA-N
XLogP2.99
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide with MolForge

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Related Compounds

2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712533
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
CID 112799127
2-[[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]sulfonylamino]acetamide
CID 45281368
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
CID 60541219
N-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 92628228
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 46975935
2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 51932935
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide (CID 25482836) is 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc([C@@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1.
What is the InChIKey of 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is OMOSDGSHNXRKEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-29-19-12-10-17(11-13-19)20-8-3-2-6-14-25(20)22(26)16-24-30(27,28)21-9-5-4-7-18(21)15-23/h4-5,7,9-13,20,24H,2-3,6,8,14,16H2,1H3/t20-/m0/s1.
What are the key properties of 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 25482836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).