(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

C17H23N5O4S2 — CID 125050673

IUPAC(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1
InChIInChI=1S/C17H23N5O4S2/c1-26-14-4-6-15(7-5-14)28(24,25)22-9-2-3-13(11-22)16(23)18-8-10-27-17-19-12-20-21-17/h4-7,12-13H,2-3,8-11H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1
InChIKeyXNAOCBCVZIEFDH-ZDUSSCGKSA-N
MW425.54 g/mol
LogP1.12
Rot. Bonds8

About (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 125050673) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID125050673
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1
InChIInChI=1S/C17H23N5O4S2/c1-26-14-4-6-15(7-5-14)28(24,25)22-9-2-3-13(11-22)16(23)18-8-10-27-17-19-12-20-21-17/h4-7,12-13H,2-3,8-11H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1
InChIKeyXNAOCBCVZIEFDH-ZDUSSCGKSA-N
XLogP1.12
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
CID 100798768
1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159576
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(4-methoxyphenyl)sulfonyl-N-(4-methylpentyl)piperidine-3-carboxamide
CID 134023366
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880492
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880491
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 33345459
(3R)-1-(4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 9207700
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide (CID 125050673) is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is XNAOCBCVZIEFDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-26-14-4-6-15(7-5-14)28(24,25)22-9-2-3-13(11-22)16(23)18-8-10-27-17-19-12-20-21-17/h4-7,12-13H,2-3,8-11H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125050673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).