6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide

C18H26N4O4S — CID 86595874

IUPAC6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3ccc(S(=O)(=O)CCO)cc3[nH]2)CC1
InChIInChI=1S/C18H26N4O4S/c1-12(2)22-7-5-13(6-8-22)19-18(24)17-20-15-4-3-14(11-16(15)21-17)27(25,26)10-9-23/h3-4,11-13,23H,5-10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyMICHLZAFHNBDMX-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.93
Rot. Bonds6

About 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide

6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide (PubChem CID 86595874) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
PubChem CID86595874
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3ccc(S(=O)(=O)CCO)cc3[nH]2)CC1
InChIInChI=1S/C18H26N4O4S/c1-12(2)22-7-5-13(6-8-22)19-18(24)17-20-15-4-3-14(11-16(15)21-17)27(25,26)10-9-23/h3-4,11-13,23H,5-10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyMICHLZAFHNBDMX-UHFFFAOYSA-N
XLogP0.93
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide (CID 86595874) is 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide is CC(C)N1CCC(NC(=O)c2nc3ccc(S(=O)(=O)CCO)cc3[nH]2)CC1.
What is the InChIKey of 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide?
The InChIKey is MICHLZAFHNBDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-12(2)22-7-5-13(6-8-22)19-18(24)17-20-15-4-3-14(11-16(15)21-17)27(25,26)10-9-23/h3-4,11-13,23H,5-10H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide?
6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 86595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).