4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide

C21H33N5O4S — CID 167790308

IUPAC4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCCCC2)c(NCC(=O)N2CCNC2=O)c1
InChIInChI=1S/C21H33N5O4S/c1-3-25(4-2)31(29,30)17-9-10-19(24-12-7-5-6-8-13-24)18(15-17)23-16-20(27)26-14-11-22-21(26)28/h9-10,15,23H,3-8,11-14,16H2,1-2H3,(H,22,28)
InChIKeyKCJKRGACOLRDIP-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.06
Rot. Bonds8

About 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide

4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide (PubChem CID 167790308) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide
PubChem CID167790308
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCCCC2)c(NCC(=O)N2CCNC2=O)c1
InChIInChI=1S/C21H33N5O4S/c1-3-25(4-2)31(29,30)17-9-10-19(24-12-7-5-6-8-13-24)18(15-17)23-16-20(27)26-14-11-22-21(26)28/h9-10,15,23H,3-8,11-14,16H2,1-2H3,(H,22,28)
InChIKeyKCJKRGACOLRDIP-UHFFFAOYSA-N
XLogP2.06
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 7478657
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N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]cyclobutanecarboxamide
CID 7551410
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]oxane-4-carboxamide
CID 30970754
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-1-benzothiophene-2-carboxamide
CID 16561052
ethyl 4-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylanilino]-4-oxobutanoate
CID 33143034
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55667323
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60529635
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-3,5-dimethoxybenzamide
CID 4796940
1-[2-[4-(azepan-1-ylsulfonyl)anilino]acetyl]imidazolidin-2-one
CID 155945598
N-(2-amino-2-oxoethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 9276846
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide?
The IUPAC name of 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide (CID 167790308) is 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCCCC2)c(NCC(=O)N2CCNC2=O)c1.
What is the InChIKey of 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide?
The InChIKey is KCJKRGACOLRDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-3-25(4-2)31(29,30)17-9-10-19(24-12-7-5-6-8-13-24)18(15-17)23-16-20(27)26-14-11-22-21(26)28/h9-10,15,23H,3-8,11-14,16H2,1-2H3,(H,22,28).
What are the key properties of 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide?
4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide is sourced from PubChem (CID 167790308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).