(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

C14H19FN2O4S — CID 110203491

IUPAC(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2C)C[C@H]1C(N)=O
InChIInChI=1S/C14H19FN2O4S/c1-9-3-4-11(15)5-13(9)22(19,20)17-6-10(8-21-2)12(7-17)14(16)18/h3-5,10,12H,6-8H2,1-2H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyJQOMZRXSPKEAGB-CMPLNLGQSA-N
MW330.38 g/mol
LogP0.50
Rot. Bonds5

About (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203491) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203491
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2C)C[C@H]1C(N)=O
InChIInChI=1S/C14H19FN2O4S/c1-9-3-4-11(15)5-13(9)22(19,20)17-6-10(8-21-2)12(7-17)14(16)18/h3-5,10,12H,6-8H2,1-2H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyJQOMZRXSPKEAGB-CMPLNLGQSA-N
XLogP0.50
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203491) is (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2C)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is JQOMZRXSPKEAGB-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-9-3-4-11(15)5-13(9)22(19,20)17-6-10(8-21-2)12(7-17)14(16)18/h3-5,10,12H,6-8H2,1-2H3,(H2,16,18)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).