4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide

C21H28N2O4S2 — CID 91152837

IUPAC4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCS(=O)(=O)C1CCN(Cc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O4S2/c1-28(24,25)20-12-15-23(16-13-20)17-19-7-9-21(10-8-19)29(26,27)22-14-11-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3
InChIKeyLXZPWTSEGUDPTQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.22
Rot. Bonds8

About 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide

4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 91152837) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID91152837
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCS(=O)(=O)C1CCN(Cc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O4S2/c1-28(24,25)20-12-15-23(16-13-20)17-19-7-9-21(10-8-19)29(26,27)22-14-11-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3
InChIKeyLXZPWTSEGUDPTQ-UHFFFAOYSA-N
XLogP2.22
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide (CID 91152837) is 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide is CS(=O)(=O)C1CCN(Cc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is LXZPWTSEGUDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-28(24,25)20-12-15-23(16-13-20)17-19-7-9-21(10-8-19)29(26,27)22-14-11-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3.
What are the key properties of 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 91152837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).