1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C22H25N3O4S2 — CID 24980986

IUPAC1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C22H25N3O4S2/c1-30-19-8-5-7-18(14-19)25-15-16(12-21(25)26)22(27)23-17-6-4-9-20(13-17)31(28,29)24-10-2-3-11-24/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,23,27)
InChIKeyGDQRVBHDYHERBC-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.18
Rot. Bonds6

About 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 24980986) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID24980986
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C22H25N3O4S2/c1-30-19-8-5-7-18(14-19)25-15-16(12-21(25)26)22(27)23-17-6-4-9-20(13-17)31(28,29)24-10-2-3-11-24/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,23,27)
InChIKeyGDQRVBHDYHERBC-UHFFFAOYSA-N
XLogP3.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 24980986) is 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is GDQRVBHDYHERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-30-19-8-5-7-18(14-19)25-15-16(12-21(25)26)22(27)23-17-6-4-9-20(13-17)31(28,29)24-10-2-3-11-24/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,23,27).
What are the key properties of 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-5-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24980986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).