(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate

C22H30ClN3O4S — CID 70331764

IUPAC(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(C2CC=CC=N2)CC1
InChIInChI=1S/C22H30ClN3O4S/c1-2-15-31(28,29)26-13-10-22(11-14-26,20-9-5-6-12-24-20)17-25-21(27)30-16-18-7-3-4-8-19(18)23/h3-8,12,20H,2,9-11,13-17H2,1H3,(H,25,27)
InChIKeyTVSUGSJBGGQTIL-UHFFFAOYSA-N
MW468.02 g/mol
LogP3.79
Rot. Bonds8

About (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate

(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate (PubChem CID 70331764) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate
PubChem CID70331764
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Name(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(C2CC=CC=N2)CC1
InChIInChI=1S/C22H30ClN3O4S/c1-2-15-31(28,29)26-13-10-22(11-14-26,20-9-5-6-12-24-20)17-25-21(27)30-16-18-7-3-4-8-19(18)23/h3-8,12,20H,2,9-11,13-17H2,1H3,(H,25,27)
InChIKeyTVSUGSJBGGQTIL-UHFFFAOYSA-N
XLogP3.79
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 57430060
N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 142821570
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4115045
1-[3-(2-chlorophenyl)propyl]-4-propylsulfonylpiperazine
CID 110413794
2-(difluoromethoxy)-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-carboxamide
CID 162602793
2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 56664376
methyl N-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]carbamate
CID 110823326
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584
2-[2-[[(2-chlorophenyl)methoxycarbonylamino]methyl]phenyl]benzoic acid
CID 23442970
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
N-[[4-(6-methoxy-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 44565252

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate (CID 70331764) is (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate is CCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(C2CC=CC=N2)CC1.
What is the InChIKey of (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate?
The InChIKey is TVSUGSJBGGQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-2-15-31(28,29)26-13-10-22(11-14-26,20-9-5-6-12-24-20)17-25-21(27)30-16-18-7-3-4-8-19(18)23/h3-8,12,20H,2,9-11,13-17H2,1H3,(H,25,27).
What are the key properties of (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate?
(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate has a molecular weight of 468.02 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 70331764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).