5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C22H27FN2O4S — CID 19700386

IUPAC5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)c1
InChIInChI=1S/C22H27FN2O4S/c1-14(2)13-24-22(26)19-12-20(21(25-19)17-9-4-5-10-18(17)23)30(27,28)16-8-6-7-15(11-16)29-3/h4-11,14,19-21,25H,12-13H2,1-3H3,(H,24,26)
InChIKeyFOHOBZUBKFYHCW-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.85
Rot. Bonds7

About 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 19700386) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID19700386
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)c1
InChIInChI=1S/C22H27FN2O4S/c1-14(2)13-24-22(26)19-12-20(21(25-19)17-9-4-5-10-18(17)23)30(27,28)16-8-6-7-15(11-16)29-3/h4-11,14,19-21,25H,12-13H2,1-3H3,(H,24,26)
InChIKeyFOHOBZUBKFYHCW-UHFFFAOYSA-N
XLogP2.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 19700386) is 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is COc1cccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)c1.
What is the InChIKey of 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is FOHOBZUBKFYHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-14(2)13-24-22(26)19-12-20(21(25-19)17-9-4-5-10-18(17)23)30(27,28)16-8-6-7-15(11-16)29-3/h4-11,14,19-21,25H,12-13H2,1-3H3,(H,24,26).
What are the key properties of 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 19700386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).