N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

C21H27N3O3S2 — CID 39927268

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S2/c1-16-5-6-19(14-17(16)2)28-13-10-23-21(25)18-7-11-24(12-8-18)29(26,27)20-4-3-9-22-15-20/h3-6,9,14-15,18H,7-8,10-13H2,1-2H3,(H,23,25)
InChIKeyFXTZVXWEHXZMSX-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.01
Rot. Bonds7

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (PubChem CID 39927268) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
PubChem CID39927268
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S2/c1-16-5-6-19(14-17(16)2)28-13-10-23-21(25)18-7-11-24(12-8-18)29(26,27)20-4-3-9-22-15-20/h3-6,9,14-15,18H,7-8,10-13H2,1-2H3,(H,23,25)
InChIKeyFXTZVXWEHXZMSX-UHFFFAOYSA-N
XLogP3.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.01
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-(3,3-diphenylpropyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892157
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620
1-pyridin-3-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 20851608
N-(4-methylsulfanylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46602451
N-[2-(dimethylamino)-2-oxoethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892596
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
2-methyl-3-[(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 120525861
1-pyridin-3-ylsulfonyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 46602349
N-(2-methoxy-5-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 20851619
N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 34704038
N-pentan-2-yl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46407164

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (CID 39927268) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is FXTZVXWEHXZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-16-5-6-19(14-17(16)2)28-13-10-23-21(25)18-7-11-24(12-8-18)29(26,27)20-4-3-9-22-15-20/h3-6,9,14-15,18H,7-8,10-13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 39927268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).