benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate

C30H33N3O4S — CID 66790139

IUPACbenzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate
SMILESCC1CC(C#N)(Nc2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-22(2)38(35,36)26-15-13-25(14-16-26)27-11-7-8-12-28(27)32-30(21-31)17-18-33(23(3)19-30)29(34)37-20-24-9-5-4-6-10-24/h4-16,22-23,32H,17-20H2,1-3H3
InChIKeyDCPUECYLEUXLLR-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.03
Rot. Bonds7

About benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate

benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate (PubChem CID 66790139) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate
PubChem CID66790139
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Namebenzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate
SMILESCC1CC(C#N)(Nc2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O4S/c1-22(2)38(35,36)26-15-13-25(14-16-26)27-11-7-8-12-28(27)32-30(21-31)17-18-33(23(3)19-30)29(34)37-20-24-9-5-4-6-10-24/h4-16,22-23,32H,17-20H2,1-3H3
InChIKeyDCPUECYLEUXLLR-UHFFFAOYSA-N
XLogP6.03
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 66790666
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
CID 86686857
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 155962700
benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432868
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate (CID 66790139) is benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate is CC1CC(C#N)(Nc2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate?
The InChIKey is DCPUECYLEUXLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-22(2)38(35,36)26-15-13-25(14-16-26)27-11-7-8-12-28(27)32-30(21-31)17-18-33(23(3)19-30)29(34)37-20-24-9-5-4-6-10-24/h4-16,22-23,32H,17-20H2,1-3H3.
What are the key properties of benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate?
benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 66790139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).