2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide

C17H18ClN3O5S — CID 9480366

IUPAC2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-3-26-13-7-4-11(5-8-13)16(22)20-21-17(23)12-6-9-14(18)15(10-12)27(24,25)19-2/h4-10,19H,3H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyBPBJXCNXVGIECM-UHFFFAOYSA-N
MW411.87 g/mol
LogP1.72
Rot. Bonds6

About 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide

2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide (PubChem CID 9480366) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
PubChem CID9480366
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-3-26-13-7-4-11(5-8-13)16(22)20-21-17(23)12-6-9-14(18)15(10-12)27(24,25)19-2/h4-10,19H,3H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyBPBJXCNXVGIECM-UHFFFAOYSA-N
XLogP1.72
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(benzamidocarbamoyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 27555838
4-chloro-N-methyl-3-(methylsulfamoyl)benzamide
CID 19394
N-butan-2-yl-4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 42909894
N'-(3,5-dichlorophenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617286
4-chloro-3-(methylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227450
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]-N-(3-ethoxypropyl)benzamide
CID 24540698
4-chloro-N-(4-ethoxyphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126387201
5-chloro-N'-(4-ethoxybenzoyl)-2-fluorobenzohydrazide
CID 9086466
4-chloro-3-(methylsulfamoyl)-N-(4-phenoxyphenyl)benzamide
CID 9413651
4-chloro-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(phenylsulfamoyl)benzamide
CID 30390620
methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
CID 55598676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide (CID 9480366) is 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide is CCOc1ccc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)cc1.
What is the InChIKey of 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide?
The InChIKey is BPBJXCNXVGIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-3-26-13-7-4-11(5-8-13)16(22)20-21-17(23)12-6-9-14(18)15(10-12)27(24,25)19-2/h4-10,19H,3H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide?
2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide has a molecular weight of 411.87 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 9480366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).