N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide

C13H21BrN2O2S — CID 63888396

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-7-6-10(3)8-11(12)14/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyDQQKOPOPRQECMJ-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.55
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide (PubChem CID 63888396) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
PubChem CID63888396
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-7-6-10(3)8-11(12)14/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyDQQKOPOPRQECMJ-UHFFFAOYSA-N
XLogP2.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119981156
N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119981178
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
N-[3-(aminomethyl)pentan-3-yl]-5-bromo-2-methylthiophene-3-sulfonamide;hydrochloride
CID 119981138
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
CID 63888397

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide (CID 63888396) is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide?
The InChIKey is DQQKOPOPRQECMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-7-6-10(3)8-11(12)14/h6-8,16H,4-5,9,15H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.55, 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]-2-bromo-4-methylbenzenesulfonamide is sourced from PubChem (CID 63888396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).