(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide

C15H22N2O4S — CID 110203519

IUPAC(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)C[C@H]1COC
InChIInChI=1S/C15H22N2O4S/c1-11-5-4-6-13(7-11)22(19,20)17-8-12(10-21-3)14(9-17)15(18)16-2/h4-7,12,14H,8-10H2,1-3H3,(H,16,18)/t12-,14+/m0/s1
InChIKeyBWGFBONZOMFFAH-GXTWGEPZSA-N
MW326.42 g/mol
LogP0.62
Rot. Bonds5

About (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide

(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 110203519) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide
PubChem CID110203519
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)C[C@H]1COC
InChIInChI=1S/C15H22N2O4S/c1-11-5-4-6-13(7-11)22(19,20)17-8-12(10-21-3)14(9-17)15(18)16-2/h4-7,12,14H,8-10H2,1-3H3,(H,16,18)/t12-,14+/m0/s1
InChIKeyBWGFBONZOMFFAH-GXTWGEPZSA-N
XLogP0.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide (CID 110203519) is (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)C[C@H]1COC.
What is the InChIKey of (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is BWGFBONZOMFFAH-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-5-4-6-13(7-11)22(19,20)17-8-12(10-21-3)14(9-17)15(18)16-2/h4-7,12,14H,8-10H2,1-3H3,(H,16,18)/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide?
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(methoxymethyl)-N-methyl-1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).