2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C19H17ClN2O3S3 — CID 68728428

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S3/c20-14-5-7-16(8-6-14)28(24,25)12-11-27-19-17(4-1-9-21-19)18(23)22-13-15-3-2-10-26-15/h1-10H,11-13H2,(H,22,23)
InChIKeyZXNJRTLTSXOSPV-UHFFFAOYSA-N
MW453.01 g/mol
LogP4.29
Rot. Bonds8

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 68728428) has the molecular formula C19H17ClN2O3S3 and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID68728428
Molecular FormulaC19H17ClN2O3S3
Molecular Weight453.01 g/mol
Exact Mass452.01
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S3/c20-14-5-7-16(8-6-14)28(24,25)12-11-27-19-17(4-1-9-21-19)18(23)22-13-15-3-2-10-26-15/h1-10H,11-13H2,(H,22,23)
InChIKeyZXNJRTLTSXOSPV-UHFFFAOYSA-N
XLogP4.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
CID 68944878
N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
CID 68944880
2-[2-(benzenesulfinyl)ethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68727895
2-(4-chloroanilino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 4998221
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
3-[2-(4-chlorophenyl)sulfonylethyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133850
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
CID 91053881
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
CID 25222082

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 68728428) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is ZXNJRTLTSXOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S3/c20-14-5-7-16(8-6-14)28(24,25)12-11-27-19-17(4-1-9-21-19)18(23)22-13-15-3-2-10-26-15/h1-10H,11-13H2,(H,22,23).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 453.01 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 68728428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).