4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H17ClN4O4S2 — CID 92765753

IUPAC4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1N1C(=O)C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C20H17ClN4O4S2/c1-12-15(21)3-2-4-17(12)25-18(26)11-16(19(25)27)23-13-5-7-14(8-6-13)31(28,29)24-20-22-9-10-30-20/h2-10,16,23H,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyKNTXVQQJEJUBNH-INIZCTEOSA-N
MW476.97 g/mol
LogP3.65
Rot. Bonds6

About 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 92765753) has the molecular formula C20H17ClN4O4S2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID92765753
Molecular FormulaC20H17ClN4O4S2
Molecular Weight476.97 g/mol
Exact Mass476.04
IUPAC Name4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1N1C(=O)C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C20H17ClN4O4S2/c1-12-15(21)3-2-4-17(12)25-18(26)11-16(19(25)27)23-13-5-7-14(8-6-13)31(28,29)24-20-22-9-10-30-20/h2-10,16,23H,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyKNTXVQQJEJUBNH-INIZCTEOSA-N
XLogP3.65
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 42885247
(3S)-3-(4-chloroanilino)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
CID 51860357
(3R)-3-(4-chloroanilino)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235319
(3R)-1-(3-chloro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylanilino)pyrrolidine-2,5-dione
CID 41153875
4-[3-[(2-chloro-6-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592830
(3S)-1-(2,3-dichlorophenyl)-3-(3,4-dimethylanilino)pyrrolidine-2,5-dione
CID 51860344
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215283
4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 980635
(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2218530
4-[(3R)-3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215217
1-(2,3-dichlorophenyl)-3-(3-methylanilino)pyrrolidine-2,5-dione
CID 43844870

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 92765753) is 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1c(Cl)cccc1N1C(=O)C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.
What is the InChIKey of 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KNTXVQQJEJUBNH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClN4O4S2/c1-12-15(21)3-2-4-17(12)25-18(26)11-16(19(25)27)23-13-5-7-14(8-6-13)31(28,29)24-20-22-9-10-30-20/h2-10,16,23H,11H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 476.97 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 92765753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).