2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide

C18H20ClN3O4S — CID 9428545

IUPAC2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCCc1ccc(CCC(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-2-12-3-5-13(6-4-12)7-10-17(23)21-22-18(24)14-8-9-15(19)16(11-14)27(20,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyZSHIUNCXCOWVBX-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.94
Rot. Bonds6

About 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide

2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 9428545) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
PubChem CID9428545
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCCc1ccc(CCC(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-2-12-3-5-13(6-4-12)7-10-17(23)21-22-18(24)14-8-9-15(19)16(11-14)27(20,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyZSHIUNCXCOWVBX-UHFFFAOYSA-N
XLogP1.94
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-3-sulfamoyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2566555
2-chloro-5-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 4845850
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
2-bromo-N'-[3-(4-ethylphenyl)propanoyl]benzohydrazide
CID 9399855
3-(4-ethylphenyl)-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9141287
4-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-N,N-diethylbenzenesulfonamide
CID 35020823
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
4-chloro-N-[(E)-octylideneamino]-3-sulfamoylbenzamide
CID 10247913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide (CID 9428545) is 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide is CCc1ccc(CCC(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is ZSHIUNCXCOWVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-2-12-3-5-13(6-4-12)7-10-17(23)21-22-18(24)14-8-9-15(19)16(11-14)27(20,25)26/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,23)(H,22,24)(H2,20,25,26).
What are the key properties of 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 409.90 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 9428545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).