(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H24N2O5S2 — CID 55941997

IUPAC(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O5S2/c1-15-8-10-16(11-9-15)30(27,28)23-13-4-6-19(23)21(24)22-18-12-14-29(25,26)20-7-3-2-5-17(18)20/h2-3,5,7-11,18-19H,4,6,12-14H2,1H3,(H,22,24)/t18?,19-/m0/s1
InChIKeyZUGGQJOWXNISJL-GGYWPGCISA-N
MW448.57 g/mol
LogP2.18
Rot. Bonds4

About (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 55941997) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID55941997
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O5S2/c1-15-8-10-16(11-9-15)30(27,28)23-13-4-6-19(23)21(24)22-18-12-14-29(25,26)20-7-3-2-5-17(18)20/h2-3,5,7-11,18-19H,4,6,12-14H2,1H3,(H,22,24)/t18?,19-/m0/s1
InChIKeyZUGGQJOWXNISJL-GGYWPGCISA-N
XLogP2.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 95277885
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411407
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42486342
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 55941997) is (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZUGGQJOWXNISJL-GGYWPGCISA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-15-8-10-16(11-9-15)30(27,28)23-13-4-6-19(23)21(24)22-18-12-14-29(25,26)20-7-3-2-5-17(18)20/h2-3,5,7-11,18-19H,4,6,12-14H2,1H3,(H,22,24)/t18?,19-/m0/s1.
What are the key properties of (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).