N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

C32H38N4O2S — CID 53326902

IUPACN-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCn1nc(Cc2ccccc2)cc1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N4O2S/c1-35-32(24-30(34-35)23-26-11-5-2-6-12-26)28-17-20-36(21-18-28)22-19-29(27-13-7-3-8-14-27)25-33-39(37,38)31-15-9-4-10-16-31/h2-16,24,28-29,33H,17-23,25H2,1H3
InChIKeyLJTVHAQRPVLLMC-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.34
Rot. Bonds11

About N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 53326902) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID53326902
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC NameN-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCn1nc(Cc2ccccc2)cc1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N4O2S/c1-35-32(24-30(34-35)23-26-11-5-2-6-12-26)28-17-20-36(21-18-28)22-19-29(27-13-7-3-8-14-27)25-33-39(37,38)31-15-9-4-10-16-31/h2-16,24,28-29,33H,17-23,25H2,1H3
InChIKeyLJTVHAQRPVLLMC-UHFFFAOYSA-N
XLogP5.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11706478
CID 11706478
CID 44454647
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CID 58561096
CID 58561096
CID 58561193
CID 58561193
CID 58561235
CID 58561235
CID 58561256
CID 58561256
CID 58561258
CID 58561258
CID 58561292
CID 58561292
CID 58561335
CID 58561335
CID 117905351
CID 117905351
CID 92135927
CID 92135927
CID 118512798
CID 118512798

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (CID 53326902) is N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is Cn1nc(Cc2ccccc2)cc1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is LJTVHAQRPVLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-35-32(24-30(34-35)23-26-11-5-2-6-12-26)28-17-20-36(21-18-28)22-19-29(27-13-7-3-8-14-27)25-33-39(37,38)31-15-9-4-10-16-31/h2-16,24,28-29,33H,17-23,25H2,1H3.
What are the key properties of N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 542.75 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 53326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).