4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H22Cl2N4O4S2 — CID 59465603

IUPAC4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCOCC2c2cc(Cl)cc(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H22Cl2N4O4S2/c24-16-11-15(12-17(25)13-16)21-14-33-9-8-29(21)20-5-7-28(22(20)30)18-1-3-19(4-2-18)35(31,32)27-23-26-6-10-34-23/h1-4,6,10-13,20-21H,5,7-9,14H2,(H,26,27)/t20-,21?/m0/s1
InChIKeySELKPQGTFRFTQT-BGERDNNASA-N
MW553.49 g/mol
LogP4.43
Rot. Bonds6

About 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465603) has the molecular formula C23H22Cl2N4O4S2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465603
Molecular FormulaC23H22Cl2N4O4S2
Molecular Weight553.49 g/mol
Exact Mass552.05
IUPAC Name4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCOCC2c2cc(Cl)cc(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H22Cl2N4O4S2/c24-16-11-15(12-17(25)13-16)21-14-33-9-8-29(21)20-5-7-28(22(20)30)18-1-3-19(4-2-18)35(31,32)27-23-26-6-10-34-23/h1-4,6,10-13,20-21H,5,7-9,14H2,(H,26,27)/t20-,21?/m0/s1
InChIKeySELKPQGTFRFTQT-BGERDNNASA-N
XLogP4.43
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465603) is 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCOCC2c2cc(Cl)cc(Cl)c2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SELKPQGTFRFTQT-BGERDNNASA-N. The full InChI is InChI=1S/C23H22Cl2N4O4S2/c24-16-11-15(12-17(25)13-16)21-14-33-9-8-29(21)20-5-7-28(22(20)30)18-1-3-19(4-2-18)35(31,32)27-23-26-6-10-34-23/h1-4,6,10-13,20-21H,5,7-9,14H2,(H,26,27)/t20-,21?/m0/s1.
What are the key properties of 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 553.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).