3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea

C28H38N4O6S — CID 139664262

IUPAC3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea
SMILESCCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(NC(=O)N(CC)CC)cc1OC
InChIInChI=1S/C28H38N4O6S/c1-5-30(6-2)27(33)29-20-14-17-26(25(18-20)37-4)39(35,36)32-23-16-15-22(38-7-3)19-24(23)31(28(32)34)21-12-10-8-9-11-13-21/h14-19,21H,5-13H2,1-4H3,(H,29,33)
InChIKeyQMOLIDMWGDMJAX-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.22
Rot. Bonds9

About 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea

3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea (PubChem CID 139664262) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea
PubChem CID139664262
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Name3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea
SMILESCCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(NC(=O)N(CC)CC)cc1OC
InChIInChI=1S/C28H38N4O6S/c1-5-30(6-2)27(33)29-20-14-17-26(25(18-20)37-4)39(35,36)32-23-16-15-22(38-7-3)19-24(23)31(28(32)34)21-12-10-8-9-11-13-21/h14-19,21H,5-13H2,1-4H3,(H,29,33)
InChIKeyQMOLIDMWGDMJAX-UHFFFAOYSA-N
XLogP5.22
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea with MolForge

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Related Compounds

methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate
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methyl 4-[5-ethoxy-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]sulfonyl-3-methoxybenzoate
CID 23364263
N-[4-(diethylcarbamoylamino)-2-methoxyphenyl]acetamide
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1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
1-[[2-cyclopropylethyl(ethyl)carbamoyl]amino]-4-fluorosulfonyloxybenzene
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2-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide;hydrochloride
CID 119790374
cyclopentyl N-[4-(3-amino-1-cyclobutyl-5-ethoxyindol-2-yl)phenyl]carbamate
CID 70805302
2-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
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1-cyclohexyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea (CID 139664262) is 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea is CCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(NC(=O)N(CC)CC)cc1OC.
What is the InChIKey of 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea?
The InChIKey is QMOLIDMWGDMJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-5-30(6-2)27(33)29-20-14-17-26(25(18-20)37-4)39(35,36)32-23-16-15-22(38-7-3)19-24(23)31(28(32)34)21-12-10-8-9-11-13-21/h14-19,21H,5-13H2,1-4H3,(H,29,33).
What are the key properties of 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea?
3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea has a molecular weight of 558.70 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea is sourced from PubChem (CID 139664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).