3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide

C13H22N2O2S — CID 103461066

IUPAC3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H22N2O2S/c1-4-13(2,3)10-15-18(16,17)12-7-5-6-11(8-12)9-14/h5-8,15H,4,9-10,14H2,1-3H3
InChIKeyDULGDGRXWHITJA-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.86
Rot. Bonds6

About 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide

3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide (PubChem CID 103461066) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide
PubChem CID103461066
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H22N2O2S/c1-4-13(2,3)10-15-18(16,17)12-7-5-6-11(8-12)9-14/h5-8,15H,4,9-10,14H2,1-3H3
InChIKeyDULGDGRXWHITJA-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylbutyl)-3-hydroxybenzenesulfonamide
CID 103463059
N-(2-amino-2-ethylbutyl)-3-ethylbenzenesulfonamide
CID 119990108
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
N-(2-amino-2-methylpropyl)-3-(methoxymethyl)benzenesulfonamide
CID 99819230
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
3-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406483
5-(aminomethyl)-N-(2,2-dimethylbutyl)thiophene-3-sulfonamide
CID 103466132
3-(aminomethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 16794301
N-(5-amino-2,2-dimethylpentyl)-3-methylbenzenesulfonamide
CID 106141735
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914
3-(aminomethyl)-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106058641
(3-propylsulfonylphenyl)methanamine
CID 83926717

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide (CID 103461066) is 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide?
The InChIKey is DULGDGRXWHITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-13(2,3)10-15-18(16,17)12-7-5-6-11(8-12)9-14/h5-8,15H,4,9-10,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide?
3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 103461066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).