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

C26H25N5O5S — CID 118896423

IUPACN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-7-10-19(12-20)35-16-18-8-5-4-6-9-18/h4-15,17,28H,16H2,1-3H3
InChIKeyKPYRLQFTLBYXKF-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.78
Rot. Bonds8

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

N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896423) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896423
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC NameN-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-7-10-19(12-20)35-16-18-8-5-4-6-9-18/h4-15,17,28H,16H2,1-3H3
InChIKeyKPYRLQFTLBYXKF-UHFFFAOYSA-N
XLogP3.78
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.78
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-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896423) is N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KPYRLQFTLBYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-7-10-19(12-20)35-16-18-8-5-4-6-9-18/h4-15,17,28H,16H2,1-3H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 519.58 g/mol, XLogP of 3.78, 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-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).