3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide

C13H11BrCl2N2O2S — CID 107786884

IUPAC3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2S/c1-7-9(17)3-2-4-11(7)21(19,20)18-10-6-5-8(14)12(15)13(10)16/h2-6,18H,17H2,1H3
InChIKeyLLOFCQQFADXZRO-UHFFFAOYSA-N
MW410.12 g/mol
LogP4.45
Rot. Bonds3

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

3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide (PubChem CID 107786884) has the molecular formula C13H11BrCl2N2O2S and a molecular weight of 410.12 g/mol. Its IUPAC name is 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
PubChem CID107786884
Molecular FormulaC13H11BrCl2N2O2S
Molecular Weight410.12 g/mol
Exact Mass407.91
IUPAC Name3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H11BrCl2N2O2S/c1-7-9(17)3-2-4-11(7)21(19,20)18-10-6-5-8(14)12(15)13(10)16/h2-6,18H,17H2,1H3
InChIKeyLLOFCQQFADXZRO-UHFFFAOYSA-N
XLogP4.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
CID 107794350
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 107792937
3-amino-N-(2-chloro-3-pyridinyl)-2-methylbenzenesulfonamide
CID 61108865
4-amino-N-(4-bromo-2,3-dichlorophenyl)pyridine-3-sulfonamide
CID 107793247
3-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806930
3-amino-2-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 61104840
3-amino-N-(2-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 30058477
5-(aminomethyl)-2-bromo-N-(4-bromo-2,3-dichlorophenyl)thiophene-3-sulfonamide
CID 106088254
3-(aminomethyl)-N-(2,5-dibromophenyl)-2-methylbenzenesulfonamide
CID 106007221
3-amino-5-chloro-N-(2,6-dibromophenyl)-2-methylbenzenesulfonamide
CID 107596287
3-amino-N-(3-fluoro-5-methylphenyl)-2-methylbenzenesulfonamide
CID 79048625
3-amino-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 61110211

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide (CID 107786884) is 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is LLOFCQQFADXZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O2S/c1-7-9(17)3-2-4-11(7)21(19,20)18-10-6-5-8(14)12(15)13(10)16/h2-6,18H,17H2,1H3.
What are the key properties of 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide?
3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 410.12 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 107786884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).