1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

C30H37N3O3S — CID 67701164

IUPAC1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H37N3O3S/c1-22-19-23(2)29(24(3)20-22)31-30(34)33(27-11-7-4-5-8-12-27)21-25-15-17-26(18-16-25)32-37(35,36)28-13-9-6-10-14-28/h6,9-10,13-20,27,32H,4-5,7-8,11-12,21H2,1-3H3,(H,31,34)
InChIKeyYBKOFAFNPILGFC-UHFFFAOYSA-N
MW519.71 g/mol
LogP7.17
Rot. Bonds7

About 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (PubChem CID 67701164) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
PubChem CID67701164
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H37N3O3S/c1-22-19-23(2)29(24(3)20-22)31-30(34)33(27-11-7-4-5-8-12-27)21-25-15-17-26(18-16-25)32-37(35,36)28-13-9-6-10-14-28/h6,9-10,13-20,27,32H,4-5,7-8,11-12,21H2,1-3H3,(H,31,34)
InChIKeyYBKOFAFNPILGFC-UHFFFAOYSA-N
XLogP7.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea with MolForge

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Related Compounds

N-[4-[[cycloheptyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]methyl]phenyl]benzamide
CID 67699000
1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 19936129
1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 67698698
1-cycloheptyl-1-[(4-imidazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10574677
1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
4-(benzenesulfonamido)-N-cyclohexyl-N-methylbenzamide
CID 28567343
1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10647055
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1462480
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (CID 67701164) is 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is YBKOFAFNPILGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-22-19-23(2)29(24(3)20-22)31-30(34)33(27-11-7-4-5-8-12-27)21-25-15-17-26(18-16-25)32-37(35,36)28-13-9-6-10-14-28/h6,9-10,13-20,27,32H,4-5,7-8,11-12,21H2,1-3H3,(H,31,34).
What are the key properties of 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 519.71 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 67701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).