1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea

C28H26ClN3O4S — CID 42657933

IUPAC1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
SMILESCc1ccc(NC(=O)N(CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-21-7-11-23(12-8-21)31-28(33)32(20-19-30-37(34,35)27-17-9-22(29)10-18-27)24-13-15-26(16-14-24)36-25-5-3-2-4-6-25/h2-18,30H,19-20H2,1H3,(H,31,33)
InChIKeyNVGJDPBIKMKMDZ-UHFFFAOYSA-N
MW536.05 g/mol
LogP6.46
Rot. Bonds9

About 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea

1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea (PubChem CID 42657933) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
PubChem CID42657933
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
SMILESCc1ccc(NC(=O)N(CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-21-7-11-23(12-8-21)31-28(33)32(20-19-30-37(34,35)27-17-9-22(29)10-18-27)24-13-15-26(16-14-24)36-25-5-3-2-4-6-25/h2-18,30H,19-20H2,1H3,(H,31,33)
InChIKeyNVGJDPBIKMKMDZ-UHFFFAOYSA-N
XLogP6.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylurea
CID 42705478
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
2,4-dichloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726419
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea
CID 42707086
3-cyclopentyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]propanamide
CID 42725939
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
CID 42708263
3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]urea
CID 42705425
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458
3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707044
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 126412762
1-[3-[(4-chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea (CID 42657933) is 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea is Cc1ccc(NC(=O)N(CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea?
The InChIKey is NVGJDPBIKMKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-21-7-11-23(12-8-21)31-28(33)32(20-19-30-37(34,35)27-17-9-22(29)10-18-27)24-13-15-26(16-14-24)36-25-5-3-2-4-6-25/h2-18,30H,19-20H2,1H3,(H,31,33).
What are the key properties of 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea?
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea has a molecular weight of 536.05 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42657933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).