3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide

C13H22BrN3O2S — CID 106034348

IUPAC3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
SMILESCC(C)N(C)CCCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H22BrN3O2S/c1-10(2)17(3)8-4-7-16-20(18,19)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8,15H2,1-3H3
InChIKeyCNGIJIJFTSQVLV-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.04
Rot. Bonds7

About 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide

3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide (PubChem CID 106034348) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
PubChem CID106034348
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC Name3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
SMILESCC(C)N(C)CCCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H22BrN3O2S/c1-10(2)17(3)8-4-7-16-20(18,19)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8,15H2,1-3H3
InChIKeyCNGIJIJFTSQVLV-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
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

3-amino-4-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034450
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-amino-4-chloro-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034417
4-hydroxy-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106037908
5-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034479
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 115328739
2-bromo-5-(hydroxymethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]furan-3-sulfonamide
CID 106044189
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055705

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide (CID 106034348) is 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide is CC(C)N(C)CCCNS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
The InChIKey is CNGIJIJFTSQVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-10(2)17(3)8-4-7-16-20(18,19)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8,15H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide?
3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 106034348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).