N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide

C20H18ClN3O4S2 — CID 24540531

IUPACN-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide
SMILESO=C(CCc1cccs1)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN3O4S2/c21-15-6-8-16(9-7-15)24-30(27,28)18-5-1-3-14(13-18)20(26)23-22-19(25)11-10-17-4-2-12-29-17/h1-9,12-13,24H,10-11H2,(H,22,25)(H,23,26)
InChIKeySROUOWCYANVSAJ-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.60
Rot. Bonds7

About N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide

N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide (PubChem CID 24540531) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide
PubChem CID24540531
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC NameN-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide
SMILESO=C(CCc1cccs1)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN3O4S2/c21-15-6-8-16(9-7-15)24-30(27,28)18-5-1-3-14(13-18)20(26)23-22-19(25)11-10-17-4-2-12-29-17/h1-9,12-13,24H,10-11H2,(H,22,25)(H,23,26)
InChIKeySROUOWCYANVSAJ-UHFFFAOYSA-N
XLogP3.60
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.60
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

N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 24642868
N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 30859496
N-(4-chlorophenyl)-3-[(cyclopropanecarbonylamino)carbamoyl]benzenesulfonamide
CID 24642864
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971
2,5-dichloro-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 27834779
3-[(4-chlorophenyl)sulfamoyl]-N-(2,6-dichlorophenyl)benzamide
CID 2308611
N-(4-chlorophenyl)-3-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642847
N-(4-chlorophenyl)-3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]benzenesulfonamide
CID 25488156
N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
CID 46488488
4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 4847097
3-[(4-chlorophenyl)sulfamoyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299728

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide (CID 24540531) is N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide is O=C(CCc1cccs1)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide?
The InChIKey is SROUOWCYANVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c21-15-6-8-16(9-7-15)24-30(27,28)18-5-1-3-14(13-18)20(26)23-22-19(25)11-10-17-4-2-12-29-17/h1-9,12-13,24H,10-11H2,(H,22,25)(H,23,26).
What are the key properties of N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide?
N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide has a molecular weight of 463.97 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(3-thiophen-2-ylpropanoylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24540531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).