1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea

C23H23ClFN3O3S — CID 42705753

IUPAC1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN3O3S/c1-17-5-2-3-6-22(17)27-23(29)26-15-4-16-28(20-11-9-19(25)10-12-20)32(30,31)21-13-7-18(24)8-14-21/h2-3,5-14H,4,15-16H2,1H3,(H2,26,27,29)
InChIKeyGIRWSSIERLAONK-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.19
Rot. Bonds8

About 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea

1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea (PubChem CID 42705753) has the molecular formula C23H23ClFN3O3S and a molecular weight of 475.97 g/mol. Its IUPAC name is 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea
PubChem CID42705753
Molecular FormulaC23H23ClFN3O3S
Molecular Weight475.97 g/mol
Exact Mass475.11
IUPAC Name1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN3O3S/c1-17-5-2-3-6-22(17)27-23(29)26-15-4-16-28(20-11-9-19(25)10-12-20)32(30,31)21-13-7-18(24)8-14-21/h2-3,5-14H,4,15-16H2,1H3,(H2,26,27,29)
InChIKeyGIRWSSIERLAONK-UHFFFAOYSA-N
XLogP5.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(N-(4-chlorophenyl)sulfonylanilino)propyl]-3-(4-ethylphenyl)urea
CID 42703058
4-fluoro-N-[3-[(2-methylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705698
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30251563
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 30263745
1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea
CID 42705441
ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
CID 42703056
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3428326
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1339403
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 126276494
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea (CID 42705753) is 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NCCCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea?
The InChIKey is GIRWSSIERLAONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S/c1-17-5-2-3-6-22(17)27-23(29)26-15-4-16-28(20-11-9-19(25)10-12-20)32(30,31)21-13-7-18(24)8-14-21/h2-3,5-14H,4,15-16H2,1H3,(H2,26,27,29).
What are the key properties of 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea?
1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea has a molecular weight of 475.97 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 42705753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).