4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide

C16H26N4O3S — CID 86739982

IUPAC4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(N)c(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(2)11-18-24(22,23)13-4-5-15(17)14(10-13)16(21)20-8-6-19(3)7-9-20/h4-5,10,12,18H,6-9,11,17H2,1-3H3
InChIKeyXURAGDIFIPIXGT-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.59
Rot. Bonds5

About 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide

4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 86739982) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID86739982
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(N)c(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(2)11-18-24(22,23)13-4-5-15(17)14(10-13)16(21)20-8-6-19(3)7-9-20/h4-5,10,12,18H,6-9,11,17H2,1-3H3
InChIKeyXURAGDIFIPIXGT-UHFFFAOYSA-N
XLogP0.59
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
N-(2-aminopropyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119050679
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968022
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
2-amino-5-(2-methylpropylsulfamoyl)-4-(piperazine-1-carbonyl)benzoic acid
CID 54292591
(2-amino-5-piperidin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 23610433
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
(2-amino-5-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107074618

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide (CID 86739982) is 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(N)c(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XURAGDIFIPIXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12(2)11-18-24(22,23)13-4-5-15(17)14(10-13)16(21)20-8-6-19(3)7-9-20/h4-5,10,12,18H,6-9,11,17H2,1-3H3.
What are the key properties of 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide?
4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 354.48 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 86739982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).