dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate

C20H29NO6S — CID 86811230

IUPACdipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C)(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C20H29NO6S/c1-14(2)26-18(22)20(19(23)27-15(3)4)10-12-21(13-11-20)28(24,25)17-8-6-16(5)7-9-17/h6-9,14-15H,10-13H2,1-5H3
InChIKeyTYMCHHVBICMWCW-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.67
Rot. Bonds6

About dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate

dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate (PubChem CID 86811230) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
PubChem CID86811230
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Namedipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C)(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C20H29NO6S/c1-14(2)26-18(22)20(19(23)27-15(3)4)10-12-21(13-11-20)28(24,25)17-8-6-16(5)7-9-17/h6-9,14-15H,10-13H2,1-5H3
InChIKeyTYMCHHVBICMWCW-UHFFFAOYSA-N
XLogP2.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate (CID 86811230) is dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C)(C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate?
The InChIKey is TYMCHHVBICMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-14(2)26-18(22)20(19(23)27-15(3)4)10-12-21(13-11-20)28(24,25)17-8-6-16(5)7-9-17/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate?
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate is sourced from PubChem (CID 86811230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).