N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

C26H24N4O5S — CID 29043662

IUPACN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O5S/c31-26(18-5-10-23-24(15-18)35-16-34-23)27-19-6-8-20(9-7-19)36(32,33)30-13-11-17(12-14-30)25-28-21-3-1-2-4-22(21)29-25/h1-10,15,17H,11-14,16H2,(H,27,31)(H,28,29)
InChIKeyKZMWLHNDXUOIJX-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.11
Rot. Bonds5

About N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29043662) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID29043662
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O5S/c31-26(18-5-10-23-24(15-18)35-16-34-23)27-19-6-8-20(9-7-19)36(32,33)30-13-11-17(12-14-30)25-28-21-3-1-2-4-22(21)29-25/h1-10,15,17H,11-14,16H2,(H,27,31)(H,28,29)
InChIKeyKZMWLHNDXUOIJX-UHFFFAOYSA-N
XLogP4.11
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-fluorobenzamide
CID 16802929
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 18575340
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide
CID 121038062
N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 2712580
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 3689763
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 2208803
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
CID 168543700
[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 3223538
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-(2-methylphenoxy)acetamide
CID 29043701
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 121038084
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1429947

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (CID 29043662) is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KZMWLHNDXUOIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c31-26(18-5-10-23-24(15-18)35-16-34-23)27-19-6-8-20(9-7-19)36(32,33)30-13-11-17(12-14-30)25-28-21-3-1-2-4-22(21)29-25/h1-10,15,17H,11-14,16H2,(H,27,31)(H,28,29).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29043662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).