N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride

C17H27ClN4O4S — CID 119588607

IUPACN-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.Cl
InChIInChI=1S/C17H26N4O4S.ClH/c1-12(2)8-14(10-18)20-17(23)13-4-3-5-15(9-13)26(24,25)21-7-6-19-16(22)11-21;/h3-5,9,12,14H,6-8,10-11,18H2,1-2H3,(H,19,22)(H,20,23);1H
InChIKeyDIHRHWZHTVGADT-UHFFFAOYSA-N
MW418.95 g/mol
LogP0.33
Rot. Bonds7

About N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 119588607) has the molecular formula C17H27ClN4O4S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID119588607
Molecular FormulaC17H27ClN4O4S
Molecular Weight418.95 g/mol
Exact Mass418.14
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.Cl
InChIInChI=1S/C17H26N4O4S.ClH/c1-12(2)8-14(10-18)20-17(23)13-4-3-5-15(9-13)26(24,25)21-7-6-19-16(22)11-21;/h3-5,9,12,14H,6-8,10-11,18H2,1-2H3,(H,19,22)(H,20,23);1H
InChIKeyDIHRHWZHTVGADT-UHFFFAOYSA-N
XLogP0.33
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
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N-(1-amino-4-methylpentan-2-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119587562
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46556309
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-(1-amino-4-methylpentan-2-yl)-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119587994
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593
N-(3-methyl-2-pyridinyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332424
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-[2-(aminomethyl)cyclopentyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride (CID 119588607) is N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride is CC(C)CC(CN)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is DIHRHWZHTVGADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S.ClH/c1-12(2)8-14(10-18)20-17(23)13-4-3-5-15(9-13)26(24,25)21-7-6-19-16(22)11-21;/h3-5,9,12,14H,6-8,10-11,18H2,1-2H3,(H,19,22)(H,20,23);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 119588607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).