2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C21H30ClN3O5S — CID 11662843

IUPAC2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H30ClN3O5S/c1-2-15-31(28,29)25-9-7-21(8-10-25,20(27)24-11-13-30-14-12-24)16-23-19(26)17-5-3-4-6-18(17)22/h3-6H,2,7-16H2,1H3,(H,23,26)
InChIKeyPWGWTYGIDUNELV-UHFFFAOYSA-N
MW472.01 g/mol
LogP1.75
Rot. Bonds7

About 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11662843) has the molecular formula C21H30ClN3O5S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11662843
Molecular FormulaC21H30ClN3O5S
Molecular Weight472.01 g/mol
Exact Mass471.16
IUPAC Name2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H30ClN3O5S/c1-2-15-31(28,29)25-9-7-21(8-10-25,20(27)24-11-13-30-14-12-24)16-23-19(26)17-5-3-4-6-18(17)22/h3-6H,2,7-16H2,1H3,(H,23,26)
InChIKeyPWGWTYGIDUNELV-UHFFFAOYSA-N
XLogP1.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11662843) is 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is PWGWTYGIDUNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5S/c1-2-15-31(28,29)25-9-7-21(8-10-25,20(27)24-11-13-30-14-12-24)16-23-19(26)17-5-3-4-6-18(17)22/h3-6H,2,7-16H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 472.01 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(morpholine-4-carbonyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11662843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).