5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol

C21H27N3O3S — CID 145172246

IUPAC5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
SMILESCCS(=O)(=O)c1cc(C2=CN(C)C(O)C(C)=C2)cc2c1nc(C)n2CC1CC1
InChIInChI=1S/C21H27N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15,21,25H,5-7,11H2,1-4H3
InChIKeyCONLIHHQHRWDNC-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.10
Rot. Bonds5

About 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol

5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol (PubChem CID 145172246) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol.

Molecular Properties

Compound Name5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
PubChem CID145172246
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
SMILESCCS(=O)(=O)c1cc(C2=CN(C)C(O)C(C)=C2)cc2c1nc(C)n2CC1CC1
InChIInChI=1S/C21H27N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15,21,25H,5-7,11H2,1-4H3
InChIKeyCONLIHHQHRWDNC-UHFFFAOYSA-N
XLogP3.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol?
The IUPAC name of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol (CID 145172246) is 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol.
What is the SMILES notation for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol?
The canonical SMILES for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol is CCS(=O)(=O)c1cc(C2=CN(C)C(O)C(C)=C2)cc2c1nc(C)n2CC1CC1.
What is the InChIKey of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol?
The InChIKey is CONLIHHQHRWDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15,21,25H,5-7,11H2,1-4H3.
What are the key properties of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol?
5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol has a molecular weight of 401.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol is sourced from PubChem (CID 145172246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).