2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C19H29N3O5S2 — CID 24674316

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O5S2/c1-21(17-10-13-28(24,25)15-17)19(23)14-20-16-6-8-18(9-7-16)29(26,27)22-11-4-2-3-5-12-22/h6-9,17,20H,2-5,10-15H2,1H3
InChIKeyYYPWOVCRXSMPAN-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.31
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 24674316) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID24674316
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O5S2/c1-21(17-10-13-28(24,25)15-17)19(23)14-20-16-6-8-18(9-7-16)29(26,27)22-11-4-2-3-5-12-22/h6-9,17,20H,2-5,10-15H2,1H3
InChIKeyYYPWOVCRXSMPAN-UHFFFAOYSA-N
XLogP1.31
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-yloxyanilino)acetamide
CID 109001931
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42891319
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239
1-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42970393
2-[5-(dimethylsulfamoyl)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 43019205
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 24674316) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is YYPWOVCRXSMPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-21(17-10-13-28(24,25)15-17)19(23)14-20-16-6-8-18(9-7-16)29(26,27)22-11-4-2-3-5-12-22/h6-9,17,20H,2-5,10-15H2,1H3.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 443.59 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 24674316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).