5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide

C12H20BrN3O2S — CID 114626035

IUPAC5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)CN(C)C
InChIInChI=1S/C12H20BrN3O2S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-9(2)7-16(3)4/h5-6,9,15H,7,14H2,1-4H3
InChIKeyWCIVPQYVPGTFKG-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.57
Rot. Bonds5

About 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide

5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 114626035) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
PubChem CID114626035
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)CN(C)C
InChIInChI=1S/C12H20BrN3O2S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-9(2)7-16(3)4/h5-6,9,15H,7,14H2,1-4H3
InChIKeyWCIVPQYVPGTFKG-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzenesulfonamide
CID 82945297
4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 82940774
2,5-dibromo-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
CID 82950147
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 82949892
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611
N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106074318
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278
5-amino-4-bromo-2-methyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 114625113
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide (CID 114626035) is 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NC(C)CN(C)C.
What is the InChIKey of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is WCIVPQYVPGTFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-8-5-10(13)11(14)6-12(8)19(17,18)15-9(2)7-16(3)4/h5-6,9,15H,7,14H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 114626035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).