1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide

C17H23N5O3S2 — CID 100798768

IUPAC1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C17H23N5O3S2/c1-13-2-4-15(5-3-13)27(24,25)22-9-6-14(7-10-22)16(23)18-8-11-26-17-19-12-20-21-17/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyYEUNIMRDURIKEJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.42
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 100798768) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID100798768
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C17H23N5O3S2/c1-13-2-4-15(5-3-13)27(24,25)22-9-6-14(7-10-22)16(23)18-8-11-26-17-19-12-20-21-17/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyYEUNIMRDURIKEJ-UHFFFAOYSA-N
XLogP1.42
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 125050673
N-(3-hydroxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3152303
N-(3,3-diphenylpropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 26796402
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119535384
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 120943334
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41412986
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 38463572

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide (CID 100798768) is 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is YEUNIMRDURIKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-13-2-4-15(5-3-13)27(24,25)22-9-6-14(7-10-22)16(23)18-8-11-26-17-19-12-20-21-17/h2-5,12,14H,6-11H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100798768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).