4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide

C14H16BrN3O2S — CID 82900167

IUPAC4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCc2ccccc2Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-17-21(19,20)11-6-7-13(16)14(8-11)18-9-10-4-2-3-5-12(10)15/h2-8,17-18H,9,16H2,1H3
InChIKeyATVVQJPEOCHXPD-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.55
Rot. Bonds5

About 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide

4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide (PubChem CID 82900167) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
PubChem CID82900167
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCc2ccccc2Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-17-21(19,20)11-6-7-13(16)14(8-11)18-9-10-4-2-3-5-12(10)15/h2-8,17-18H,9,16H2,1H3
InChIKeyATVVQJPEOCHXPD-UHFFFAOYSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 82899590
4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
CID 82900018
6-[(2-bromophenyl)methylamino]-N-methylpyridine-3-sulfonamide
CID 133304167
4-amino-3-[(5-ethylthiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106007379
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 115329072
4-amino-N-methyl-3-(1,2-oxazol-3-ylmethylamino)benzenesulfonamide
CID 82900736
3-amino-4-(2-bromoanilino)-N-methylbenzenesulfonamide
CID 43449185
4-amino-N-methyl-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 82901368
4-amino-N-methyl-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393414
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
4-amino-3-(4-bromoanilino)-N-methylbenzenesulfonamide
CID 82899071
4-amino-3-(3-methoxypropylamino)-N-methylbenzenesulfonamide
CID 82898084

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide (CID 82900167) is 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(NCc2ccccc2Br)c1.
What is the InChIKey of 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is ATVVQJPEOCHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-17-21(19,20)11-6-7-13(16)14(8-11)18-9-10-4-2-3-5-12(10)15/h2-8,17-18H,9,16H2,1H3.
What are the key properties of 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide?
4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 370.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 82900167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).