3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide

C13H22N2O2S — CID 106046576

IUPAC3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C13H22N2O2S/c1-4-5-11(3)15-18(16,17)13-7-6-10(2)12(8-13)9-14/h6-8,11,15H,4-5,9,14H2,1-3H3
InChIKeyPCTNGWGAKSUMHF-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.92
Rot. Bonds6

About 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide

3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 106046576) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID106046576
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C13H22N2O2S/c1-4-5-11(3)15-18(16,17)13-7-6-10(2)12(8-13)9-14/h6-8,11,15H,4-5,9,14H2,1-3H3
InChIKeyPCTNGWGAKSUMHF-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114132275
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
3-(aminomethyl)-N-(3-ethylpentan-2-yl)-4-methylbenzenesulfonamide
CID 106063338
3-(aminomethyl)-4-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 106036342
3-(aminomethyl)-N-(1-cyclobutylethyl)-4-methylbenzenesulfonamide
CID 106084883
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106068777
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 106919600
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
CID 106919310
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide (CID 106046576) is 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1ccc(C)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is PCTNGWGAKSUMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-5-11(3)15-18(16,17)13-7-6-10(2)12(8-13)9-14/h6-8,11,15H,4-5,9,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).