5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C15H18N6O3S — CID 129337331

IUPAC5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C15H18N6O3S/c1-20-6-7-21(9-13(20)14-16-4-5-17-14)25(23,24)10-2-3-11-12(8-10)19-15(22)18-11/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)(H2,18,19,22)/t13-/m0/s1
InChIKeySDBWQEYYCVSNAH-ZDUSSCGKSA-N
MW362.42 g/mol
LogP0.26
Rot. Bonds3

About 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 129337331) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID129337331
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC Name5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C15H18N6O3S/c1-20-6-7-21(9-13(20)14-16-4-5-17-14)25(23,24)10-2-3-11-12(8-10)19-15(22)18-11/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)(H2,18,19,22)/t13-/m0/s1
InChIKeySDBWQEYYCVSNAH-ZDUSSCGKSA-N
XLogP0.26
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129329285
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(3,4,5-trifluorophenyl)sulfonylpiperazine
CID 129339222
(2R)-2-(1H-imidazol-2-yl)-4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1-methylpiperazine
CID 129338185
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 129338621
(2S)-4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129330517
4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 128996748
(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129333291
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-thiophen-2-ylsulfonylpiperazine
CID 129334414
4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129001116
(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129329058
4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129004975
(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129329507

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 129337331) is 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SDBWQEYYCVSNAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-20-6-7-21(9-13(20)14-16-4-5-17-14)25(23,24)10-2-3-11-12(8-10)19-15(22)18-11/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)(H2,18,19,22)/t13-/m0/s1.
What are the key properties of 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 362.42 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 129337331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).