(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

C23H27NO4S — CID 18274396

IUPAC(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cc(C)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C23H27NO4S/c1-16-12-17(2)14-21(13-16)28-23(25)19-8-10-24(11-9-19)29(26,27)22-7-6-18-4-3-5-20(18)15-22/h6-7,12-15,19H,3-5,8-11H2,1-2H3
InChIKeySBTPLGQCUCKTJK-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.80
Rot. Bonds4

About (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 18274396) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
PubChem CID18274396
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cc(C)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C23H27NO4S/c1-16-12-17(2)14-21(13-16)28-23(25)19-8-10-24(11-9-19)29(26,27)22-7-6-18-4-3-5-20(18)15-22/h6-7,12-15,19H,3-5,8-11H2,1-2H3
InChIKeySBTPLGQCUCKTJK-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylsulfonylpiperidine-4-carboxamide
CID 146154894
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-[2-(3-methylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 30872420
N-tert-butyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 51175570
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
2-chloroprop-2-enyl 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55459134
[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 94870749
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (CID 18274396) is (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is Cc1cc(C)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is SBTPLGQCUCKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16-12-17(2)14-21(13-16)28-23(25)19-8-10-24(11-9-19)29(26,27)22-7-6-18-4-3-5-20(18)15-22/h6-7,12-15,19H,3-5,8-11H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 18274396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).