2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide

C13H23N3O2S — CID 107441821

IUPAC2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCC(CN)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(2)11(8-14)9-16-12-6-4-5-7-13(12)19(17,18)15-3/h4-7,10-11,15-16H,8-9,14H2,1-3H3
InChIKeyDGOHBIOCEVOXJM-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.24
Rot. Bonds7

About 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide

2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide (PubChem CID 107441821) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
PubChem CID107441821
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1NCC(CN)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(2)11(8-14)9-16-12-6-4-5-7-13(12)19(17,18)15-3/h4-7,10-11,15-16H,8-9,14H2,1-3H3
InChIKeyDGOHBIOCEVOXJM-UHFFFAOYSA-N
XLogP1.24
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 64596946
2-[(4-amino-2-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 66106821
N-methyl-2-[[2-methyl-3-(methylamino)propyl]amino]benzenesulfonamide
CID 113282668
2-(2,2-difluoroethylamino)-N-methylbenzenesulfonamide
CID 115407635
2-(2-methoxypropylamino)-N-methylbenzenesulfonamide
CID 102698834
3-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
CID 107441517
2-[(3-ethyl-2-hydroxypentyl)amino]-N-methylbenzenesulfonamide
CID 106287402
2-(6-aminohexylamino)-N-methylbenzenesulfonamide
CID 107845260
N-methyl-2-(3-methylpentan-2-ylamino)benzenesulfonamide
CID 43749839
2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
CID 65226875
N-methyl-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenesulfonamide
CID 62994735
2-[2-(methylsulfamoyl)anilino]-N-propan-2-ylacetamide
CID 43567944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide (CID 107441821) is 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1NCC(CN)C(C)C.
What is the InChIKey of 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide?
The InChIKey is DGOHBIOCEVOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(2)11(8-14)9-16-12-6-4-5-7-13(12)19(17,18)15-3/h4-7,10-11,15-16H,8-9,14H2,1-3H3.
What are the key properties of 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide?
2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide has a molecular weight of 285.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 107441821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).