3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one

C22H25ClN2O5S — CID 18509832

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(S(C)(=O)=O)cc32)cc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-30-21-10-3-14(11-18(21)23)13-24-20-12-17(31(2,28)29)8-9-19(20)25(22(24)27)15-4-6-16(26)7-5-15/h3,8-12,15-16,26H,4-7,13H2,1-2H3
InChIKeyPHOFZXVEBFGPCZ-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.39
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one

3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one (PubChem CID 18509832) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
PubChem CID18509832
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(S(C)(=O)=O)cc32)cc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-30-21-10-3-14(11-18(21)23)13-24-20-12-17(31(2,28)29)8-9-19(20)25(22(24)27)15-4-6-16(26)7-5-15/h3,8-12,15-16,26H,4-7,13H2,1-2H3
InChIKeyPHOFZXVEBFGPCZ-UHFFFAOYSA-N
XLogP3.39
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one (CID 18509832) is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one is COc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(S(C)(=O)=O)cc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one?
The InChIKey is PHOFZXVEBFGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-30-21-10-3-14(11-18(21)23)13-24-20-12-17(31(2,28)29)8-9-19(20)25(22(24)27)15-4-6-16(26)7-5-15/h3,8-12,15-16,26H,4-7,13H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one?
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one has a molecular weight of 464.97 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 18509832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).