3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide

C12H19BrN2O3S — CID 114379564

IUPAC3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H19BrN2O3S/c1-9-11(14)7-10(13)8-12(9)19(16,17)15(2)5-4-6-18-3/h7-8H,4-6,14H2,1-3H3
InChIKeyLHKSNDUJKRMKKS-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.00
Rot. Bonds6

About 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide

3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide (PubChem CID 114379564) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide
PubChem CID114379564
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H19BrN2O3S/c1-9-11(14)7-10(13)8-12(9)19(16,17)15(2)5-4-6-18-3/h7-8H,4-6,14H2,1-3H3
InChIKeyLHKSNDUJKRMKKS-UHFFFAOYSA-N
XLogP2.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
2-amino-4,6-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61127636
5-chloro-N-(3-methoxypropyl)-N,2-dimethyl-3-(methylaminomethyl)benzenesulfonamide
CID 82879498
4-amino-2-chloro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62985193
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 55140491
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
2,4-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 47305772
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
2-hydroxy-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 81246026
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 63009663

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide (CID 114379564) is 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide?
The InChIKey is LHKSNDUJKRMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-9-11(14)7-10(13)8-12(9)19(16,17)15(2)5-4-6-18-3/h7-8H,4-6,14H2,1-3H3.
What are the key properties of 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide?
3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 114379564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).