N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide

C13H21BrN2O3S — CID 79653090

IUPACN-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1Br
InChIInChI=1S/C13H21BrN2O3S/c1-13(2,8-15)9-16(3)20(17,18)10-5-6-12(19-4)11(14)7-10/h5-7H,8-9,15H2,1-4H3
InChIKeyTTYOFSQMVGPYBY-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.06
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 79653090) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
PubChem CID79653090
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1Br
InChIInChI=1S/C13H21BrN2O3S/c1-13(2,8-15)9-16(3)20(17,18)10-5-6-12(19-4)11(14)7-10/h5-7H,8-9,15H2,1-4H3
InChIKeyTTYOFSQMVGPYBY-UHFFFAOYSA-N
XLogP2.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390
methyl 4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-2-methoxybenzoate;hydrochloride
CID 120712229
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methylbenzenesulfonamide
CID 79652521
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62819415
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
N-(3-amino-2,2-dimethylpropyl)-2,5-dichloro-4-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119991685
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383
N-(3-amino-2,2-dimethylpropyl)-3-fluoro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712215
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
3-amino-4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60893077

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide (CID 79653090) is N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(C)(C)CN)cc1Br.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is TTYOFSQMVGPYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-13(2,8-15)9-16(3)20(17,18)10-5-6-12(19-4)11(14)7-10/h5-7H,8-9,15H2,1-4H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 79653090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).