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

C25H23N5O5S — CID 118896635

IUPACN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3cccc(OCc4ccccc4)c3)c(NS(=O)(=O)c3cnc[nH]3)cc21
InChIInChI=1S/C25H23N5O5S/c1-29-21-12-20(28-36(32,33)24-14-26-16-27-24)23(13-22(21)30(2)25(29)31)35-19-10-6-9-18(11-19)34-15-17-7-4-3-5-8-17/h3-14,16,28H,15H2,1-2H3,(H,26,27)
InChIKeyWMWOLCDGNROPJM-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.77
Rot. Bonds8

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

N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide (PubChem CID 118896635) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide
PubChem CID118896635
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3cccc(OCc4ccccc4)c3)c(NS(=O)(=O)c3cnc[nH]3)cc21
InChIInChI=1S/C25H23N5O5S/c1-29-21-12-20(28-36(32,33)24-14-26-16-27-24)23(13-22(21)30(2)25(29)31)35-19-10-6-9-18(11-19)34-15-17-7-4-3-5-8-17/h3-14,16,28H,15H2,1-2H3,(H,26,27)
InChIKeyWMWOLCDGNROPJM-UHFFFAOYSA-N
XLogP3.77
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide (CID 118896635) is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(Oc3cccc(OCc4ccccc4)c3)c(NS(=O)(=O)c3cnc[nH]3)cc21.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
The InChIKey is WMWOLCDGNROPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-29-21-12-20(28-36(32,33)24-14-26-16-27-24)23(13-22(21)30(2)25(29)31)35-19-10-6-9-18(11-19)34-15-17-7-4-3-5-8-17/h3-14,16,28H,15H2,1-2H3,(H,26,27).
What are the key properties of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide has a molecular weight of 505.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 118896635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).