benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate

C19H18N2O4S — CID 3695394

IUPACbenzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18N2O4S/c20-13-16-8-4-9-17(12-16)26(23,24)21-11-5-10-18(21)19(22)25-14-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,14H2
InChIKeyLUOUPVQRECGADA-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.45
Rot. Bonds5

About benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3695394) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3695394
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namebenzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESN#Cc1cccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18N2O4S/c20-13-16-8-4-9-17(12-16)26(23,24)21-11-5-10-18(21)19(22)25-14-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,14H2
InChIKeyLUOUPVQRECGADA-UHFFFAOYSA-N
XLogP2.45
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
ethyl 2-[[1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 143106546
3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 24730458
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3695394) is benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate is N#Cc1cccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LUOUPVQRECGADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-13-16-8-4-9-17(12-16)26(23,24)21-11-5-10-18(21)19(22)25-14-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,14H2.
What are the key properties of benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3695394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).