2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide

C18H18N4O4S — CID 10000212

IUPAC2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O4S/c1-2-16(23)20-11-6-8-12(9-7-11)27(25,26)10-15-21-14-5-3-4-13(18(19)24)17(14)22-15/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22)
InChIKeyQZQUNPANFFNVKZ-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.98
Rot. Bonds6

About 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide

2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 10000212) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide
PubChem CID10000212
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O4S/c1-2-16(23)20-11-6-8-12(9-7-11)27(25,26)10-15-21-14-5-3-4-13(18(19)24)17(14)22-15/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22)
InChIKeyQZQUNPANFFNVKZ-UHFFFAOYSA-N
XLogP1.98
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide (CID 10000212) is 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide is CCC(=O)Nc1ccc(S(=O)(=O)Cc2nc3c(C(N)=O)cccc3[nH]2)cc1.
What is the InChIKey of 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is QZQUNPANFFNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-16(23)20-11-6-8-12(9-7-11)27(25,26)10-15-21-14-5-3-4-13(18(19)24)17(14)22-15/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22).
What are the key properties of 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide?
2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(propanoylamino)phenyl]sulfonylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10000212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).