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

C27H27N5O5S — CID 118896503

IUPACN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C27H27N5O5S/c1-18-28-26(16-30(18)2)38(34,35)29-22-14-23-24(32(4)27(33)31(23)3)15-25(22)37-21-12-8-11-20(13-21)36-17-19-9-6-5-7-10-19/h5-16,29H,17H2,1-4H3
InChIKeyADCUUXTZXWDEEX-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.09
Rot. Bonds8

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

N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896503) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID118896503
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C27H27N5O5S/c1-18-28-26(16-30(18)2)38(34,35)29-22-14-23-24(32(4)27(33)31(23)3)15-25(22)37-21-12-8-11-20(13-21)36-17-19-9-6-5-7-10-19/h5-16,29H,17H2,1-4H3
InChIKeyADCUUXTZXWDEEX-UHFFFAOYSA-N
XLogP4.09
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.09
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]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896503) is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is ADCUUXTZXWDEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-18-28-26(16-30(18)2)38(34,35)29-22-14-23-24(32(4)27(33)31(23)3)15-25(22)37-21-12-8-11-20(13-21)36-17-19-9-6-5-7-10-19/h5-16,29H,17H2,1-4H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 533.61 g/mol, XLogP of 4.09, 8 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]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).