2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide

C19H29N3O6S2 — CID 55364871

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O6S2/c1-28-18-7-6-16(30(26,27)22-9-4-2-3-5-10-22)12-17(18)20-13-19(23)21-15-8-11-29(24,25)14-15/h6-7,12,15,20H,2-5,8-11,13-14H2,1H3,(H,21,23)
InChIKeyFLLOKCXDLSQJEK-UHFFFAOYSA-N
MW459.59 g/mol
LogP0.98
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 55364871) has the molecular formula C19H29N3O6S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID55364871
Molecular FormulaC19H29N3O6S2
Molecular Weight459.59 g/mol
Exact Mass459.15
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O6S2/c1-28-18-7-6-16(30(26,27)22-9-4-2-3-5-10-22)12-17(18)20-13-19(23)21-15-8-11-29(24,25)14-15/h6-7,12,15,20H,2-5,8-11,13-14H2,1H3,(H,21,23)
InChIKeyFLLOKCXDLSQJEK-UHFFFAOYSA-N
XLogP0.98
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55364781
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
CID 43016000
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41144202
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-[2-(dimethylamino)-5-piperidin-1-ylsulfonylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26440019
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone
CID 55478397
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 55364871) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is FLLOKCXDLSQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6S2/c1-28-18-7-6-16(30(26,27)22-9-4-2-3-5-10-22)12-17(18)20-13-19(23)21-15-8-11-29(24,25)14-15/h6-7,12,15,20H,2-5,8-11,13-14H2,1H3,(H,21,23).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 55364871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).