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

C24H27N5O6S — CID 118896487

IUPACN-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3
InChIKeyXUYARXQUNNANMN-UHFFFAOYSA-N
MW513.58 g/mol
LogP2.62
Rot. Bonds8

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

N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896487) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896487
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC NameN-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3
InChIKeyXUYARXQUNNANMN-UHFFFAOYSA-N
XLogP2.62
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896487) is N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is XUYARXQUNNANMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 513.58 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).