N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

C30H29N3O7S — CID 91808036

IUPACN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3
InChIKeyOVQRUFSHJHJYMA-UHFFFAOYSA-N
MW575.64 g/mol
LogP5.07
Rot. Bonds10

About N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 91808036) has the molecular formula C30H29N3O7S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID91808036
Molecular FormulaC30H29N3O7S
Molecular Weight575.64 g/mol
Exact Mass575.17
IUPAC NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3
InChIKeyOVQRUFSHJHJYMA-UHFFFAOYSA-N
XLogP5.07
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (CID 91808036) is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is OVQRUFSHJHJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 575.64 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 91808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).