(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C21H22ClFN2O5S — CID 40896373

IUPAC(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O5S/c22-17-12-14(13-19-20(17)30-11-10-29-19)7-8-24-21(26)18-2-1-9-25(18)31(27,28)16-5-3-15(23)4-6-16/h3-6,12-13,18H,1-2,7-11H2,(H,24,26)/t18-/m1/s1
InChIKeyOFUYIPHLAYCAHK-GOSISDBHSA-N
MW468.93 g/mol
LogP2.76
Rot. Bonds6

About (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40896373) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40896373
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O5S/c22-17-12-14(13-19-20(17)30-11-10-29-19)7-8-24-21(26)18-2-1-9-25(18)31(27,28)16-5-3-15(23)4-6-16/h3-6,12-13,18H,1-2,7-11H2,(H,24,26)/t18-/m1/s1
InChIKeyOFUYIPHLAYCAHK-GOSISDBHSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 91833132
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 40896373) is (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OFUYIPHLAYCAHK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c22-17-12-14(13-19-20(17)30-11-10-29-19)7-8-24-21(26)18-2-1-9-25(18)31(27,28)16-5-3-15(23)4-6-16/h3-6,12-13,18H,1-2,7-11H2,(H,24,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 468.93 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40896373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).