N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C21H24Cl2N2O3S2 — CID 133189420

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c22-18-6-8-20(9-7-18)30(27,28)25-11-2-4-17(14-25)21(26)24-10-12-29-15-16-3-1-5-19(23)13-16/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H,24,26)
InChIKeyUHOUSXODNLUKQF-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.44
Rot. Bonds8

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133189420) has the molecular formula C21H24Cl2N2O3S2 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133189420
Molecular FormulaC21H24Cl2N2O3S2
Molecular Weight487.47 g/mol
Exact Mass486.06
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c22-18-6-8-20(9-7-18)30(27,28)25-11-2-4-17(14-25)21(26)24-10-12-29-15-16-3-1-5-19(23)13-16/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H,24,26)
InChIKeyUHOUSXODNLUKQF-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
CID 70742198
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2-cyclopentylsulfanylethyl)piperidine-3-carboxamide
CID 32543820
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 132671768
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042724

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 133189420) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCCSCc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UHOUSXODNLUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S2/c22-18-6-8-20(9-7-18)30(27,28)25-11-2-4-17(14-25)21(26)24-10-12-29-15-16-3-1-5-19(23)13-16/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H,24,26).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133189420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).