4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C22H20FN5O4S2 — CID 159656119

IUPAC4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESO=C(c1c[nH]c2cccc(F)c12)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H]
InChIInChI=1S/C22H18FN5O4S2.H2/c23-17-2-1-3-18-20(17)16(12-25-18)21(30)27-9-10-28(19(29)13-27)14-4-6-15(7-5-14)34(31,32)26-22-24-8-11-33-22;/h1-8,11-12,25H,9-10,13H2,(H,24,26);1H
InChIKeyMSEVSWKTUJUZLW-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.30
Rot. Bonds5

About 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159656119) has the molecular formula C22H20FN5O4S2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID159656119
Molecular FormulaC22H20FN5O4S2
Molecular Weight501.57 g/mol
Exact Mass501.09
IUPAC Name4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESO=C(c1c[nH]c2cccc(F)c12)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H]
InChIInChI=1S/C22H18FN5O4S2.H2/c23-17-2-1-3-18-20(17)16(12-25-18)21(30)27-9-10-28(19(29)13-27)14-4-6-15(7-5-14)34(31,32)26-22-24-8-11-33-22;/h1-8,11-12,25H,9-10,13H2,(H,24,26);1H
InChIKeyMSEVSWKTUJUZLW-UHFFFAOYSA-N
XLogP3.30
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158663947
4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24872250
4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89404213
2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159355506
molecular hydrogen;4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 157485265
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215435
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465879
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
4-[(3S)-3-[4-(2,3-difluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465626
1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159211799
4-[(3S)-3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159048240

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159656119) is 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is O=C(c1c[nH]c2cccc(F)c12)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1.[H][H].
What is the InChIKey of 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is MSEVSWKTUJUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S2.H2/c23-17-2-1-3-18-20(17)16(12-25-18)21(30)27-9-10-28(19(29)13-27)14-4-6-15(7-5-14)34(31,32)26-22-24-8-11-33-22;/h1-8,11-12,25H,9-10,13H2,(H,24,26);1H.
What are the key properties of 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 501.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-1H-indole-3-carbonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159656119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).