5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one

C16H22N4O4S — CID 49454545

IUPAC5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H22N4O4S/c1-12(21)19-7-4-8-20(10-9-19)25(23,24)13-5-6-14-15(11-13)18(3)16(22)17(14)2/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJGROIIBKNHGEKI-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.12
Rot. Bonds2

About 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one

5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 49454545) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID49454545
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H22N4O4S/c1-12(21)19-7-4-8-20(10-9-19)25(23,24)13-5-6-14-15(11-13)18(3)16(22)17(14)2/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJGROIIBKNHGEKI-UHFFFAOYSA-N
XLogP0.12
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
N-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 49456349
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
1-[4-(1,2-dimethylbenzimidazol-5-yl)sulfonylpiperazin-1-yl]ethanone
CID 110760390
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3752352
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N,N-dimethylpiperidine-4-carboxamide
CID 49454117
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one (CID 49454545) is 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one is CC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1.
What is the InChIKey of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JGROIIBKNHGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-12(21)19-7-4-8-20(10-9-19)25(23,24)13-5-6-14-15(11-13)18(3)16(22)17(14)2/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one?
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 366.44 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 49454545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).