ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate

C19H29NO4S — CID 3905235

IUPACethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2C)C1
InChIInChI=1S/C19H29NO4S/c1-6-24-18(21)15-8-7-11-20(13-15)25(22,23)17-12-16(19(3,4)5)10-9-14(17)2/h9-10,12,15H,6-8,11,13H2,1-5H3
InChIKeyACJQAHFQTMJCTH-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.26
Rot. Bonds4

About ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3905235) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3905235
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nameethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2C)C1
InChIInChI=1S/C19H29NO4S/c1-6-24-18(21)15-8-7-11-20(13-15)25(22,23)17-12-16(19(3,4)5)10-9-14(17)2/h9-10,12,15H,6-8,11,13H2,1-5H3
InChIKeyACJQAHFQTMJCTH-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl (3R)-1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylpiperidine-3-carboxylate
CID 7196384

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 3905235) is ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2C)C1.
What is the InChIKey of ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ACJQAHFQTMJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-6-24-18(21)15-8-7-11-20(13-15)25(22,23)17-12-16(19(3,4)5)10-9-14(17)2/h9-10,12,15H,6-8,11,13H2,1-5H3.
What are the key properties of ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).