(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

C14H18F2N2O4S — CID 110203623

IUPAC(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1COC
InChIInChI=1S/C14H18F2N2O4S/c1-17-14(19)11-7-18(6-9(11)8-22-2)23(20,21)13-4-3-10(15)5-12(13)16/h3-5,9,11H,6-8H2,1-2H3,(H,17,19)/t9-,11+/m0/s1
InChIKeyZIABDJCUOSQSQR-GXSJLCMTSA-N
MW348.37 g/mol
LogP0.59
Rot. Bonds5

About (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203623) has the molecular formula C14H18F2N2O4S and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203623
Molecular FormulaC14H18F2N2O4S
Molecular Weight348.37 g/mol
Exact Mass348.10
IUPAC Name(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1COC
InChIInChI=1S/C14H18F2N2O4S/c1-17-14(19)11-7-18(6-9(11)8-22-2)23(20,21)13-4-3-10(15)5-12(13)16/h3-5,9,11H,6-8H2,1-2H3,(H,17,19)/t9-,11+/m0/s1
InChIKeyZIABDJCUOSQSQR-GXSJLCMTSA-N
XLogP0.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203623) is (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is ZIABDJCUOSQSQR-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18F2N2O4S/c1-17-14(19)11-7-18(6-9(11)8-22-2)23(20,21)13-4-3-10(15)5-12(13)16/h3-5,9,11H,6-8H2,1-2H3,(H,17,19)/t9-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).