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

C13H16F2N2O4S — CID 110203541

IUPAC(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H16F2N2O4S/c1-21-7-8-5-17(6-10(8)13(16)18)22(19,20)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H2,16,18)/t8-,10+/m0/s1
InChIKeyBWQJJGAFCOKCBY-WCBMZHEXSA-N
MW334.34 g/mol
LogP0.33
Rot. Bonds5

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

(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203541) has the molecular formula C13H16F2N2O4S and a molecular weight of 334.34 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203541
Molecular FormulaC13H16F2N2O4S
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1C(N)=O
InChIInChI=1S/C13H16F2N2O4S/c1-21-7-8-5-17(6-10(8)13(16)18)22(19,20)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H2,16,18)/t8-,10+/m0/s1
InChIKeyBWQJJGAFCOKCBY-WCBMZHEXSA-N
XLogP0.33
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.33
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)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203541) is (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is BWQJJGAFCOKCBY-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16F2N2O4S/c1-21-7-8-5-17(6-10(8)13(16)18)22(19,20)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H2,16,18)/t8-,10+/m0/s1.
What are the key properties of (3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2,4-difluorophenyl)sulfonyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 0.33, 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)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).