2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate

C23H22ClN3O6S — CID 139713706

IUPAC2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22ClN3O6S/c1-16-6-12-19(13-7-16)34(31,32)33-15-14-26(2)21-5-3-4-20(22(21)27(29)30)23(28)25-18-10-8-17(24)9-11-18/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyOTDBGYFLFMAZMN-UHFFFAOYSA-N
MW503.96 g/mol
LogP4.65
Rot. Bonds9

About 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate

2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 139713706) has the molecular formula C23H22ClN3O6S and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate
PubChem CID139713706
Molecular FormulaC23H22ClN3O6S
Molecular Weight503.96 g/mol
Exact Mass503.09
IUPAC Name2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22ClN3O6S/c1-16-6-12-19(13-7-16)34(31,32)33-15-14-26(2)21-5-3-4-20(22(21)27(29)30)23(28)25-18-10-8-17(24)9-11-18/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyOTDBGYFLFMAZMN-UHFFFAOYSA-N
XLogP4.65
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate (CID 139713706) is 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is OTDBGYFLFMAZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6S/c1-16-6-12-19(13-7-16)34(31,32)33-15-14-26(2)21-5-3-4-20(22(21)27(29)30)23(28)25-18-10-8-17(24)9-11-18/h3-13H,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate?
2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 503.96 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139713706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).