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

C15H19N3O4S — CID 110203527

IUPAC(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1COC
InChIInChI=1S/C15H19N3O4S/c1-17-15(19)14-9-18(8-12(14)10-22-2)23(20,21)13-5-3-11(7-16)4-6-13/h3-6,12,14H,8-10H2,1-2H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyHLWTYNCSIQDBAZ-GXTWGEPZSA-N
MW337.40 g/mol
LogP0.19
Rot. Bonds5

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

(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203527) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203527
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1COC
InChIInChI=1S/C15H19N3O4S/c1-17-15(19)14-9-18(8-12(14)10-22-2)23(20,21)13-5-3-11(7-16)4-6-13/h3-6,12,14H,8-10H2,1-2H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyHLWTYNCSIQDBAZ-GXTWGEPZSA-N
XLogP0.19
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203527) is (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1COC.
What is the InChIKey of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is HLWTYNCSIQDBAZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-17-15(19)14-9-18(8-12(14)10-22-2)23(20,21)13-5-3-11(7-16)4-6-13/h3-6,12,14H,8-10H2,1-2H3,(H,17,19)/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).