5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride

C17H26ClN5O4S — CID 119696032

IUPAC5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.Cl
InChIInChI=1S/C17H25N5O4S.ClH/c1-17(2,3)14(18)15(23)21-6-8-22(9-7-21)27(25,26)11-4-5-12-13(10-11)20-16(24)19-12;/h4-5,10,14H,6-9,18H2,1-3H3,(H2,19,20,24);1H/t14-;/m1./s1
InChIKeyNWKZWUDUOFXDHF-PFEQFJNWSA-N
MW431.95 g/mol
LogP0.48
Rot. Bonds3

About 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride

5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 119696032) has the molecular formula C17H26ClN5O4S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID119696032
Molecular FormulaC17H26ClN5O4S
Molecular Weight431.95 g/mol
Exact Mass431.14
IUPAC Name5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.Cl
InChIInChI=1S/C17H25N5O4S.ClH/c1-17(2,3)14(18)15(23)21-6-8-22(9-7-21)27(25,26)11-4-5-12-13(10-11)20-16(24)19-12;/h4-5,10,14H,6-9,18H2,1-3H3,(H2,19,20,24);1H/t14-;/m1./s1
InChIKeyNWKZWUDUOFXDHF-PFEQFJNWSA-N
XLogP0.48
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119678251
5-[4-(3-aminopropanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119274754
5-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696028
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119692242
5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 167950186
4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]butanoic acid
CID 119934831
5-chloro-6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carboxamide
CID 56585060
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 46966762
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110398734
(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119694717
1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110817512

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 119696032) is 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.Cl.
What is the InChIKey of 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is NWKZWUDUOFXDHF-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H25N5O4S.ClH/c1-17(2,3)14(18)15(23)21-6-8-22(9-7-21)27(25,26)11-4-5-12-13(10-11)20-16(24)19-12;/h4-5,10,14H,6-9,18H2,1-3H3,(H2,19,20,24);1H/t14-;/m1./s1.
What are the key properties of 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 431.95 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 119696032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).