1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea

C30H29N3O4S — CID 146309955

IUPAC1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3S(N)(=O)=O)cc3c2OCCCC3c2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S/c1-20-13-15-23(16-14-20)32-30(34)33-27-19-22(25-10-5-6-12-28(25)38(31,35)36)18-26-24(11-7-17-37-29(26)27)21-8-3-2-4-9-21/h2-6,8-10,12-16,18-19,24H,7,11,17H2,1H3,(H2,31,35,36)(H2,32,33,34)
InChIKeyKJTXSLLCZANUMY-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.26
Rot. Bonds5

About 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea

1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea (PubChem CID 146309955) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea
PubChem CID146309955
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3S(N)(=O)=O)cc3c2OCCCC3c2ccccc2)cc1
InChIInChI=1S/C30H29N3O4S/c1-20-13-15-23(16-14-20)32-30(34)33-27-19-22(25-10-5-6-12-28(25)38(31,35)36)18-26-24(11-7-17-37-29(26)27)21-8-3-2-4-9-21/h2-6,8-10,12-16,18-19,24H,7,11,17H2,1H3,(H2,31,35,36)(H2,32,33,34)
InChIKeyKJTXSLLCZANUMY-UHFFFAOYSA-N
XLogP6.26
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
1-[(4-methylphenyl)methyl]-3-(2-sulfamoylphenyl)urea
CID 20694113
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
1-(7-bromo-5-methyl-2,5-dihydro-1-benzoxepin-9-yl)-3-(4-methylphenyl)urea
CID 146309830
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
4-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 91473251
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
1-(4-methylphenyl)-3-(1-methyl-4-sulfamoylpyrazol-3-yl)urea
CID 61132750
3,4-dimethyl-N-[4-(phenylcarbamoylamino)phenyl]-5-sulfamoylbenzamide
CID 166201010

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea (CID 146309955) is 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3S(N)(=O)=O)cc3c2OCCCC3c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea?
The InChIKey is KJTXSLLCZANUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-20-13-15-23(16-14-20)32-30(34)33-27-19-22(25-10-5-6-12-28(25)38(31,35)36)18-26-24(11-7-17-37-29(26)27)21-8-3-2-4-9-21/h2-6,8-10,12-16,18-19,24H,7,11,17H2,1H3,(H2,31,35,36)(H2,32,33,34).
What are the key properties of 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea?
1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea has a molecular weight of 527.65 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea is sourced from PubChem (CID 146309955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).