N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

C18H28N4O4S — CID 119659139

IUPACN-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)C(N)CCN(C)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C18H28N4O4S/c1-13(2)16(19)8-10-21(3)18(24)14-4-6-15(7-5-14)27(25,26)22-11-9-20-17(23)12-22/h4-7,13,16H,8-12,19H2,1-3H3,(H,20,23)
InChIKeyCYJOWNOZAHJCPQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.25
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 119659139) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID119659139
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)C(N)CCN(C)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C18H28N4O4S/c1-13(2)16(19)8-10-21(3)18(24)14-4-6-15(7-5-14)27(25,26)22-11-9-20-17(23)12-22/h4-7,13,16H,8-12,19H2,1-3H3,(H,20,23)
InChIKeyCYJOWNOZAHJCPQ-UHFFFAOYSA-N
XLogP0.25
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119583056
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969
N-(3-amino-4-methylpentyl)-4-fluoro-N-methylbenzamide
CID 81484690
N-(3-amino-4-methylpentyl)-4-(2-amino-2-oxoethyl)sulfonyl-N-methylbenzamide;hydrochloride
CID 119658844
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
N-(3-amino-4-methylpentyl)-4-cyclopentylsulfonyl-N-methylbenzamide;hydrochloride
CID 119659238
N-(3-amino-4-methylpentyl)-4-(cyclopropylsulfamoyl)-N-methylbenzamide;hydrochloride
CID 119659587
N-(3-amino-4-methylpentyl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 119658992
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
N-(3-amino-4-methylpentyl)-4-ethyl-N-methylbenzamide;hydrochloride
CID 119657274

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 119659139) is N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(C)C(N)CCN(C)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is CYJOWNOZAHJCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-13(2)16(19)8-10-21(3)18(24)14-4-6-15(7-5-14)27(25,26)22-11-9-20-17(23)12-22/h4-7,13,16H,8-12,19H2,1-3H3,(H,20,23).
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 396.51 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 119659139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).