1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide

C24H34N6O4S — CID 69348187

IUPAC1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)n1
InChIInChI=1S/C24H34N6O4S/c1-6-25-22(31)19-9-12-30(27-19)35(32,33)28(5)18-7-8-21-20(15-18)26-23(24(2,3)4)29(21)16-17-10-13-34-14-11-17/h7-9,12,15,17H,6,10-11,13-14,16H2,1-5H3,(H,25,31)
InChIKeyVDTLTGGPLPCMAV-UHFFFAOYSA-N
MW502.64 g/mol
LogP2.94
Rot. Bonds7

About 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide

1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide (PubChem CID 69348187) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
PubChem CID69348187
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC Name1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)n1
InChIInChI=1S/C24H34N6O4S/c1-6-25-22(31)19-9-12-30(27-19)35(32,33)28(5)18-7-8-21-20(15-18)26-23(24(2,3)4)29(21)16-17-10-13-34-14-11-17/h7-9,12,15,17H,6,10-11,13-14,16H2,1-5H3,(H,25,31)
InChIKeyVDTLTGGPLPCMAV-UHFFFAOYSA-N
XLogP2.94
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide?
The IUPAC name of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide (CID 69348187) is 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide is CCNC(=O)c1ccn(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)n1.
What is the InChIKey of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide?
The InChIKey is VDTLTGGPLPCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-6-25-22(31)19-9-12-30(27-19)35(32,33)28(5)18-7-8-21-20(15-18)26-23(24(2,3)4)29(21)16-17-10-13-34-14-11-17/h7-9,12,15,17H,6,10-11,13-14,16H2,1-5H3,(H,25,31).
What are the key properties of 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide?
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 69348187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).