4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline

C13H10BrClN2O2S — CID 12726100

IUPAC4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10BrClN2O2S/c1-16-11-4-2-8(14)6-13(11)20-12-5-3-9(17(18)19)7-10(12)15/h2-7,16H,1H3
InChIKeyWTPRPGHEYPCUKQ-UHFFFAOYSA-N
MW373.66 g/mol
LogP5.20
Rot. Bonds4

About 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline

4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline (PubChem CID 12726100) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline.

Molecular Properties

Compound Name4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
PubChem CID12726100
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Name4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10BrClN2O2S/c1-16-11-4-2-8(14)6-13(11)20-12-5-3-9(17(18)19)7-10(12)15/h2-7,16H,1H3
InChIKeyWTPRPGHEYPCUKQ-UHFFFAOYSA-N
XLogP5.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chloro-4-nitrophenyl)sulfanyl]-4-fluoro-N-methylaniline
CID 12726101
4-Chloro-2-[(2-chloro-4-nitrophenyl)sulfanyl]-N-methylaniline
CID 12726099
3-chloro-4-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline
CID 70150109
N-(4-bromophenyl)-3-[(2-chloro-4-nitrophenyl)thio]propanamide
CID 2949087
N~1~-(4-Bromophenyl)-3-[(2-chloro-6-nitrophenyl)sulfanyl]propanamide
CID 2953980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The IUPAC name of 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline (CID 12726100) is 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline.
What is the SMILES notation for 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The canonical SMILES for 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline is CNc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
The InChIKey is WTPRPGHEYPCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S/c1-16-11-4-2-8(14)6-13(11)20-12-5-3-9(17(18)19)7-10(12)15/h2-7,16H,1H3.
What are the key properties of 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline?
4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline has a molecular weight of 373.66 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloro-4-nitrophenyl)sulfanyl-N-methylaniline is sourced from PubChem (CID 12726100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).