(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate

C22H28ClN3O4S — CID 57430060

IUPAC(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C22H28ClN3O4S/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/h3-9,12H,2,10-11,13-17H2,1H3,(H,25,27)
InChIKeyREGWRVNWMVKAKF-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.73
Rot. Bonds8

About (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate

(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate (PubChem CID 57430060) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
PubChem CID57430060
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C22H28ClN3O4S/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/h3-9,12H,2,10-11,13-17H2,1H3,(H,25,27)
InChIKeyREGWRVNWMVKAKF-UHFFFAOYSA-N
XLogP3.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate (CID 57430060) is (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate is CCCS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2Cl)(c2ccccn2)CC1.
What is the InChIKey of (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate?
The InChIKey is REGWRVNWMVKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/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/h3-9,12H,2,10-11,13-17H2,1H3,(H,25,27).
What are the key properties of (2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate?
(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate has a molecular weight of 466.00 g/mol, XLogP of 3.73, 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-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 57430060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).