(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine

C17H19NO2S2 — CID 138980807

IUPAC(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1c1cccs1
InChIInChI=1S/C17H19NO2S2/c1-13-5-7-15(8-6-13)22(19,20)18-10-9-16(14(2)12-18)17-4-3-11-21-17/h3-8,11,16H,2,9-10,12H2,1H3/t16-/m0/s1
InChIKeyPOSCDIZUUFYSRO-INIZCTEOSA-N
MW333.48 g/mol
LogP3.79
Rot. Bonds3

About (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine

(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine (PubChem CID 138980807) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine.

Molecular Properties

Compound Name(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
PubChem CID138980807
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1c1cccs1
InChIInChI=1S/C17H19NO2S2/c1-13-5-7-15(8-6-13)22(19,20)18-10-9-16(14(2)12-18)17-4-3-11-21-17/h3-8,11,16H,2,9-10,12H2,1H3/t16-/m0/s1
InChIKeyPOSCDIZUUFYSRO-INIZCTEOSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 26558399
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
(1R)-2-(4-methylphenyl)sulfonyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387284
1-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522191
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063
(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
CID 102258481
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine?
The IUPAC name of (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine (CID 138980807) is (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine.
What is the SMILES notation for (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine?
The canonical SMILES for (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]1c1cccs1.
What is the InChIKey of (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine?
The InChIKey is POSCDIZUUFYSRO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-13-5-7-15(8-6-13)22(19,20)18-10-9-16(14(2)12-18)17-4-3-11-21-17/h3-8,11,16H,2,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine?
(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine has a molecular weight of 333.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine is sourced from PubChem (CID 138980807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).