3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide

C13H22N2O2S — CID 61126637

IUPAC3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCCCC(C)C
InChIInChI=1S/C13H22N2O2S/c1-10(2)6-5-9-15-18(16,17)13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9,14H2,1-3H3
InChIKeyZFQXNNAMOPYLPN-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.29
Rot. Bonds6

About 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide

3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide (PubChem CID 61126637) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
PubChem CID61126637
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCCCC(C)C
InChIInChI=1S/C13H22N2O2S/c1-10(2)6-5-9-15-18(16,17)13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9,14H2,1-3H3
InChIKeyZFQXNNAMOPYLPN-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
CID 107814631
2-methyl-3-(methylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 106017053
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843457
3-amino-N-(5-hydroxypentyl)-2-methylbenzenesulfonamide
CID 107316310
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
N-(4-methylpentyl)naphthalene-1-sulfonamide
CID 114795811
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
2-hydrazinyl-N-(5-methylhexyl)benzenesulfonamide
CID 113287642
N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
CID 99819169
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide (CID 61126637) is 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)NCCCC(C)C.
What is the InChIKey of 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide?
The InChIKey is ZFQXNNAMOPYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)6-5-9-15-18(16,17)13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9,14H2,1-3H3.
What are the key properties of 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide?
3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 61126637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).