1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea

C28H32FN3O4S — CID 11060436

IUPAC1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea
SMILESCCN(C(=O)c1ccc(F)cc1)N(C)C(=O)N(CCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32FN3O4S/c1-4-31(27(33)24-15-17-25(29)18-16-24)30(3)28(34)32(21-9-8-12-23-10-6-5-7-11-23)37(35,36)26-19-13-22(2)14-20-26/h5-7,10-11,13-20H,4,8-9,12,21H2,1-3H3
InChIKeyQAWVSQOCMXAXEB-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.28
Rot. Bonds9

About 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea

1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea (PubChem CID 11060436) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea
PubChem CID11060436
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea
SMILESCCN(C(=O)c1ccc(F)cc1)N(C)C(=O)N(CCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32FN3O4S/c1-4-31(27(33)24-15-17-25(29)18-16-24)30(3)28(34)32(21-9-8-12-23-10-6-5-7-11-23)37(35,36)26-19-13-22(2)14-20-26/h5-7,10-11,13-20H,4,8-9,12,21H2,1-3H3
InChIKeyQAWVSQOCMXAXEB-UHFFFAOYSA-N
XLogP5.28
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
4-(dimethylsulfamoyl)-N-ethyl-N-(2-phenylethyl)benzamide
CID 55588043
N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]-5-phenylpentanamide
CID 110415332
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739411
N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
CID 71530826
N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(2-phenylethyl)benzamide
CID 2343621
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea (CID 11060436) is 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea is CCN(C(=O)c1ccc(F)cc1)N(C)C(=O)N(CCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea?
The InChIKey is QAWVSQOCMXAXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-4-31(27(33)24-15-17-25(29)18-16-24)30(3)28(34)32(21-9-8-12-23-10-6-5-7-11-23)37(35,36)26-19-13-22(2)14-20-26/h5-7,10-11,13-20H,4,8-9,12,21H2,1-3H3.
What are the key properties of 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea?
1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea has a molecular weight of 525.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(4-fluorobenzoyl)amino]-1-methyl-3-(4-methylphenyl)sulfonyl-3-(4-phenylbutyl)urea is sourced from PubChem (CID 11060436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).