4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C20H23ClN2O3S — CID 3359473

IUPAC4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-15-5-7-16(8-6-15)14-22-20(24)17-9-10-18(21)19(13-17)27(25,26)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)
InChIKeyTWJVNUZTJJSGKD-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 3359473) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID3359473
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-15-5-7-16(8-6-15)14-22-20(24)17-9-10-18(21)19(13-17)27(25,26)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)
InChIKeyTWJVNUZTJJSGKD-UHFFFAOYSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 3359473) is 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is TWJVNUZTJJSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-15-5-7-16(8-6-15)14-22-20(24)17-9-10-18(21)19(13-17)27(25,26)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24).
What are the key properties of 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 406.94 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3359473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).