N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide

C20H21ClN2O5S — CID 1077664

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O5S/c21-16-2-4-17(5-3-16)29(25,26)23-9-7-15(8-10-23)20(24)22-12-14-1-6-18-19(11-14)28-13-27-18/h1-6,11,15H,7-10,12-13H2,(H,22,24)
InChIKeyLXRPVVNNBNLQMX-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.79
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1077664) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1077664
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O5S/c21-16-2-4-17(5-3-16)29(25,26)23-9-7-15(8-10-23)20(24)22-12-14-1-6-18-19(11-14)28-13-27-18/h1-6,11,15H,7-10,12-13H2,(H,22,24)
InChIKeyLXRPVVNNBNLQMX-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 2226519
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3236436
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17498076
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 4876339

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (CID 1077664) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LXRPVVNNBNLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-16-2-4-17(5-3-16)29(25,26)23-9-7-15(8-10-23)20(24)22-12-14-1-6-18-19(11-14)28-13-27-18/h1-6,11,15H,7-10,12-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).