N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide

C28H30N4O4S — CID 29043652

IUPACN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19(2)36-23-11-7-21(8-12-23)28(33)29-22-9-13-24(14-10-22)37(34,35)32-17-15-20(16-18-32)27-30-25-5-3-4-6-26(25)31-27/h3-14,19-20H,15-18H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDBUISDMEFNAVSD-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide (PubChem CID 29043652) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide
PubChem CID29043652
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O4S/c1-19(2)36-23-11-7-21(8-12-23)28(33)29-22-9-13-24(14-10-22)37(34,35)32-17-15-20(16-18-32)27-30-25-5-3-4-6-26(25)31-27/h3-14,19-20H,15-18H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDBUISDMEFNAVSD-UHFFFAOYSA-N
XLogP5.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide (CID 29043652) is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide?
The InChIKey is DBUISDMEFNAVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19(2)36-23-11-7-21(8-12-23)28(33)29-22-9-13-24(14-10-22)37(34,35)32-17-15-20(16-18-32)27-30-25-5-3-4-6-26(25)31-27/h3-14,19-20H,15-18H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide?
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide has a molecular weight of 518.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 29043652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).