benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

C24H22FNO4S — CID 139692974

IUPACbenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C24H22FNO4S/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17/h1-14,21-23,26H,15-16H2
InChIKeyKIBXHZHNMBISDN-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.81
Rot. Bonds6

About benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 139692974) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID139692974
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Namebenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C24H22FNO4S/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17/h1-14,21-23,26H,15-16H2
InChIKeyKIBXHZHNMBISDN-UHFFFAOYSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (CID 139692974) is benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is KIBXHZHNMBISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4S/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17/h1-14,21-23,26H,15-16H2.
What are the key properties of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139692974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).