[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C17H23NO4S2 — CID 98754010

IUPAC[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@H]2CCSC2)cc1
InChIInChI=1S/C17H23NO4S2/c1-13-5-7-15(8-6-13)24(20,21)18-10-3-2-4-16(18)17(19)22-14-9-11-23-12-14/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m0/s1
InChIKeyHDJOAUHRCUANSV-GOEBONIOSA-N
MW369.51 g/mol
LogP2.59
Rot. Bonds4

About [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 98754010) has the molecular formula C17H23NO4S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID98754010
Molecular FormulaC17H23NO4S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC Name[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@H]2CCSC2)cc1
InChIInChI=1S/C17H23NO4S2/c1-13-5-7-15(8-6-13)24(20,21)18-10-3-2-4-16(18)17(19)22-14-9-11-23-12-14/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m0/s1
InChIKeyHDJOAUHRCUANSV-GOEBONIOSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
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CID 102306773
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10915768
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617609

Frequently Asked Questions

What is the IUPAC name of [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 98754010) is [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@H]2CCSC2)cc1.
What is the InChIKey of [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is HDJOAUHRCUANSV-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23NO4S2/c1-13-5-7-15(8-6-13)24(20,21)18-10-3-2-4-16(18)17(19)22-14-9-11-23-12-14/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 98754010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).