methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate

C25H30N2O7S — CID 23364288

IUPACmethyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate
SMILESCCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C25H30N2O7S/c1-4-34-19-12-13-20-21(16-19)26(18-9-7-5-6-8-10-18)25(29)27(20)35(30,31)23-14-11-17(24(28)33-3)15-22(23)32-2/h11-16,18H,4-10H2,1-3H3
InChIKeyRZZFNZNJGSUYOG-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.13
Rot. Bonds7

About methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate

methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate (PubChem CID 23364288) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate
PubChem CID23364288
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Namemethyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate
SMILESCCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C25H30N2O7S/c1-4-34-19-12-13-20-21(16-19)26(18-9-7-5-6-8-10-18)25(29)27(20)35(30,31)23-14-11-17(24(28)33-3)15-22(23)32-2/h11-16,18H,4-10H2,1-3H3
InChIKeyRZZFNZNJGSUYOG-UHFFFAOYSA-N
XLogP4.13
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[5-ethoxy-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]sulfonyl-3-methoxybenzoate
CID 23364263
3-[4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxyphenyl]-1,1-diethylurea
CID 139664262
3-cyclohexyl-1-[4-(dimethylamino)-2-methoxyphenyl]sulfonyl-5-ethoxybenzimidazol-2-one
CID 15229039
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one
CID 22922595
4-ethoxy-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108560402
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
methyl 9-(cyclohexylmethyl)-7-methoxycarbazole-3-carboxylate
CID 56651695
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 108564642
4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
CID 46238678
methyl 2-bromo-1-cyclohexyl-3-methylindole-5-carboxylate
CID 58907401
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate?
The IUPAC name of methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate (CID 23364288) is methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate?
The canonical SMILES for methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate is CCOc1ccc2c(c1)n(C1CCCCCC1)c(=O)n2S(=O)(=O)c1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate?
The InChIKey is RZZFNZNJGSUYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-4-34-19-12-13-20-21(16-19)26(18-9-7-5-6-8-10-18)25(29)27(20)35(30,31)23-14-11-17(24(28)33-3)15-22(23)32-2/h11-16,18H,4-10H2,1-3H3.
What are the key properties of methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate?
methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate has a molecular weight of 502.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate is sourced from PubChem (CID 23364288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).