3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide

C13H12BrClN2O3S — CID 43449283

IUPAC3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(N)c1
InChIInChI=1S/C13H12BrClN2O3S/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(15)6-10(12)14/h2-7,17H,16H2,1H3
InChIKeyRMXIFZUGIJZIPP-UHFFFAOYSA-N
MW391.67 g/mol
LogP3.39
Rot. Bonds4

About 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide

3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide (PubChem CID 43449283) has the molecular formula C13H12BrClN2O3S and a molecular weight of 391.67 g/mol. Its IUPAC name is 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide
PubChem CID43449283
Molecular FormulaC13H12BrClN2O3S
Molecular Weight391.67 g/mol
Exact Mass389.94
IUPAC Name3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(N)c1
InChIInChI=1S/C13H12BrClN2O3S/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(15)6-10(12)14/h2-7,17H,16H2,1H3
InChIKeyRMXIFZUGIJZIPP-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 53.39
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

3-amino-4-(2,4-dichlorophenoxy)-N-methylbenzenesulfonamide
CID 43449278
3-amino-4-(2,3-dichlorophenoxy)-N-methylbenzenesulfonamide
CID 43449302
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
3-amino-4-(2-iodophenoxy)-N-methylbenzenesulfonamide
CID 43479573
4-amino-3-(4-bromo-2-chlorophenoxy)-N-methylbenzenesulfonamide
CID 82902175
1-[3-amino-4-(2-bromo-4-chlorophenoxy)phenyl]ethanone
CID 170632658
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
2-(2-bromo-4-methoxyphenoxy)-5-chloroaniline
CID 113443527
1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene
CID 60519600
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
4-amino-3-(2-chlorophenoxy)-N-methylbenzenesulfonamide
CID 82900666

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide (CID 43449283) is 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(N)c1.
What is the InChIKey of 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide?
The InChIKey is RMXIFZUGIJZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3S/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(15)6-10(12)14/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide?
3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide has a molecular weight of 391.67 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide is sourced from PubChem (CID 43449283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).