(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C19H23ClN2O3S3 — CID 92802323

IUPAC(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H23ClN2O3S3/c20-17-6-1-4-15(12-17)14-26-11-8-21-19(23)16-5-2-9-22(13-16)28(24,25)18-7-3-10-27-18/h1,3-4,6-7,10,12,16H,2,5,8-9,11,13-14H2,(H,21,23)/t16-/m1/s1
InChIKeyHCHZCTDRLOKJTK-MRXNPFEDSA-N
MW459.06 g/mol
LogP3.85
Rot. Bonds8

About (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 92802323) has the molecular formula C19H23ClN2O3S3 and a molecular weight of 459.06 g/mol. Its IUPAC name is (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID92802323
Molecular FormulaC19H23ClN2O3S3
Molecular Weight459.06 g/mol
Exact Mass458.06
IUPAC Name(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H23ClN2O3S3/c20-17-6-1-4-15(12-17)14-26-11-8-21-19(23)16-5-2-9-22(13-16)28(24,25)18-7-3-10-27-18/h1,3-4,6-7,10,12,16H,2,5,8-9,11,13-14H2,(H,21,23)/t16-/m1/s1
InChIKeyHCHZCTDRLOKJTK-MRXNPFEDSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.06
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
CID 70742198
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92642404
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802318
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
(3-chlorophenyl)-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 26334488
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
N-[2-(furan-2-carbonylamino)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55548927
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092739
[4-(3-chlorophenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 15989414

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 92802323) is (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is HCHZCTDRLOKJTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23ClN2O3S3/c20-17-6-1-4-15(12-17)14-26-11-8-21-19(23)16-5-2-9-22(13-16)28(24,25)18-7-3-10-27-18/h1,3-4,6-7,10,12,16H,2,5,8-9,11,13-14H2,(H,21,23)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 459.06 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92802323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).