N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide

C13H21ClN2O2S — CID 63887407

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H21ClN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-6-7-11(14)10(12)3/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyAUKKSINMKHXATF-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.44
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 63887407) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID63887407
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H21ClN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-6-7-11(14)10(12)3/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyAUKKSINMKHXATF-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119981197
N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
CID 166232007
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 63886812
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
N-[3-(aminomethyl)pentan-3-yl]quinoline-5-sulfonamide
CID 86780686
N-[3-(aminomethyl)pentan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 63888983
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
N-(2-aminobutyl)-3-chloro-2-methylbenzenesulfonamide
CID 55231263

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide (CID 63887407) is N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1cccc(Cl)c1C.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is AUKKSINMKHXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-6-7-11(14)10(12)3/h6-8,16H,4-5,9,15H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 63887407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).