5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

C19H21ClN4O3S — CID 53000984

IUPAC5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C19H21ClN4O3S/c1-21-17-8-7-16(13-18(17)22(2)19(21)25)28(26,27)24-11-9-23(10-12-24)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyDMHAITQLWFACAK-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.04
Rot. Bonds3

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

5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 53000984) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID53000984
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C19H21ClN4O3S/c1-21-17-8-7-16(13-18(17)22(2)19(21)25)28(26,27)24-11-9-23(10-12-24)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyDMHAITQLWFACAK-UHFFFAOYSA-N
XLogP2.04
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 35141963
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydrochromen-2-one
CID 19132675
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1,3-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)sulfonylbenzimidazol-2-one
CID 146041276
6-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]sulfonyl-1,4-dimethylquinoxaline-2,3-dione
CID 5301727
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 53000984) is 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21.
What is the InChIKey of 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is DMHAITQLWFACAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-21-17-8-7-16(13-18(17)22(2)19(21)25)28(26,27)24-11-9-23(10-12-24)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 420.92 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 53000984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).