4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C25H31N5O4S — CID 59532178

IUPAC4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCC(C)C1(CO)CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C25H31N5O4S/c1-18(2)25(17-31)12-14-29(15-13-25)24(32)23-27-22(16-19-6-4-3-5-7-19)30(28-23)20-8-10-21(11-9-20)35(26,33)34/h3-11,18,31H,12-17H2,1-2H3,(H2,26,33,34)
InChIKeyZQTQXRWRNXXIIV-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.38
Rot. Bonds7

About 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59532178) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59532178
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCC(C)C1(CO)CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C25H31N5O4S/c1-18(2)25(17-31)12-14-29(15-13-25)24(32)23-27-22(16-19-6-4-3-5-7-19)30(28-23)20-8-10-21(11-9-20)35(26,33)34/h3-11,18,31H,12-17H2,1-2H3,(H2,26,33,34)
InChIKeyZQTQXRWRNXXIIV-UHFFFAOYSA-N
XLogP2.38
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59532178) is 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide is CC(C)C1(CO)CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1.
What is the InChIKey of 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is ZQTQXRWRNXXIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-18(2)25(17-31)12-14-29(15-13-25)24(32)23-27-22(16-19-6-4-3-5-7-19)30(28-23)20-8-10-21(11-9-20)35(26,33)34/h3-11,18,31H,12-17H2,1-2H3,(H2,26,33,34).
What are the key properties of 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carbonyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59532178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).