N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide

C30H38N2O2S — CID 20978974

IUPACN-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
SMILESCc1ccc(C(CCNS(=O)(=O)c2ccccc2)CCN2CCC(c3ccccc3)CC2)cc1C
InChIInChI=1S/C30H38N2O2S/c1-24-13-14-29(23-25(24)2)27(15-19-31-35(33,34)30-11-7-4-8-12-30)16-20-32-21-17-28(18-22-32)26-9-5-3-6-10-26/h3-14,23,27-28,31H,15-22H2,1-2H3
InChIKeyJJJFMYSGCHHCLK-UHFFFAOYSA-N
MW490.71 g/mol
LogP6.03
Rot. Bonds10

About N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide

N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide (PubChem CID 20978974) has the molecular formula C30H38N2O2S and a molecular weight of 490.71 g/mol. Its IUPAC name is N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
PubChem CID20978974
Molecular FormulaC30H38N2O2S
Molecular Weight490.71 g/mol
Exact Mass490.27
IUPAC NameN-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
SMILESCc1ccc(C(CCNS(=O)(=O)c2ccccc2)CCN2CCC(c3ccccc3)CC2)cc1C
InChIInChI=1S/C30H38N2O2S/c1-24-13-14-29(23-25(24)2)27(15-19-31-35(33,34)30-11-7-4-8-12-30)16-20-32-21-17-28(18-22-32)26-9-5-3-6-10-26/h3-14,23,27-28,31H,15-22H2,1-2H3
InChIKeyJJJFMYSGCHHCLK-UHFFFAOYSA-N
XLogP6.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide?
The IUPAC name of N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide (CID 20978974) is N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide is Cc1ccc(C(CCNS(=O)(=O)c2ccccc2)CCN2CCC(c3ccccc3)CC2)cc1C.
What is the InChIKey of N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide?
The InChIKey is JJJFMYSGCHHCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2S/c1-24-13-14-29(23-25(24)2)27(15-19-31-35(33,34)30-11-7-4-8-12-30)16-20-32-21-17-28(18-22-32)26-9-5-3-6-10-26/h3-14,23,27-28,31H,15-22H2,1-2H3.
What are the key properties of N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide?
N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide has a molecular weight of 490.71 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide is sourced from PubChem (CID 20978974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).