1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide

C19H21N3O5S2 — CID 16935132

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S2/c1-28-17-6-8-18(9-7-17)29(26,27)21-12-10-14(11-13-21)19(23)20-15-2-4-16(5-3-15)22(24)25/h2-9,14H,10-13H2,1H3,(H,20,23)
InChIKeyYIXGTYKKOCQSDO-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide (PubChem CID 16935132) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
PubChem CID16935132
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S2/c1-28-17-6-8-18(9-7-17)29(26,27)21-12-10-14(11-13-21)19(23)20-15-2-4-16(5-3-15)22(24)25/h2-9,14H,10-13H2,1H3,(H,20,23)
InChIKeyYIXGTYKKOCQSDO-UHFFFAOYSA-N
XLogP3.36
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
N-(4-methylsulfanylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46602451
1-(2-cyanophenyl)sulfonyl-N-(4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 9180398
N-(1-methylpyrazol-3-yl)-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19405146
1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262550
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 43025510
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 9180026
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2121931

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide (CID 16935132) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YIXGTYKKOCQSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-28-17-6-8-18(9-7-17)29(26,27)21-12-10-14(11-13-21)19(23)20-15-2-4-16(5-3-15)22(24)25/h2-9,14H,10-13H2,1H3,(H,20,23).
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 16935132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).