2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide

C22H32N4O4S — CID 43016000

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H32N4O4S/c1-30-20-10-9-18(31(28,29)26-13-7-2-3-8-14-26)15-19(20)24-16-21(27)25-22(17-23)11-5-4-6-12-22/h9-10,15,24H,2-8,11-14,16H2,1H3,(H,25,27)
InChIKeyNJZZCIAHGAHPGL-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.01
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide (PubChem CID 43016000) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
PubChem CID43016000
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H32N4O4S/c1-30-20-10-9-18(31(28,29)26-13-7-2-3-8-14-26)15-19(20)24-16-21(27)25-22(17-23)11-5-4-6-12-22/h9-10,15,24H,2-8,11-14,16H2,1H3,(H,25,27)
InChIKeyNJZZCIAHGAHPGL-UHFFFAOYSA-N
XLogP3.01
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocycloheptyl)-2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]acetamide
CID 39998729
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55364781
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55364871
2-[2-(dimethylamino)-5-piperidin-1-ylsulfonylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26440019
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
2-(2-methoxy-5-nitroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4854756
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide (CID 43016000) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide?
The InChIKey is NJZZCIAHGAHPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-30-20-10-9-18(31(28,29)26-13-7-2-3-8-14-26)15-19(20)24-16-21(27)25-22(17-23)11-5-4-6-12-22/h9-10,15,24H,2-8,11-14,16H2,1H3,(H,25,27).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide is sourced from PubChem (CID 43016000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).