2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

C20H25N3O4S — CID 91913961

IUPAC2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N(C)C)C2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-7-8-17(12-15(14)2)28(25,26)23-11-9-16(13-23)27-19-18(6-5-10-21-19)20(24)22(3)4/h5-8,10,12,16H,9,11,13H2,1-4H3
InChIKeyXYGVYRNMAJAKSB-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.24
Rot. Bonds5

About 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 91913961) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
PubChem CID91913961
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N(C)C)C2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-7-8-17(12-15(14)2)28(25,26)23-11-9-16(13-23)27-19-18(6-5-10-21-19)20(24)22(3)4/h5-8,10,12,16H,9,11,13H2,1-4H3
InChIKeyXYGVYRNMAJAKSB-UHFFFAOYSA-N
XLogP2.24
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (CID 91913961) is 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N(C)C)C2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is XYGVYRNMAJAKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-7-8-17(12-15(14)2)28(25,26)23-11-9-16(13-23)27-19-18(6-5-10-21-19)20(24)22(3)4/h5-8,10,12,16H,9,11,13H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 91913961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).