(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide

C23H28N4O4S2 — CID 27362180

IUPAC(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H28N4O4S2/c1-15(20(28)26-23(2,3)4)32-22-25-19-8-6-5-7-18(19)21(29)27(22)14-13-16-9-11-17(12-10-16)33(24,30)31/h5-12,15H,13-14H2,1-4H3,(H,26,28)(H2,24,30,31)/t15-/m0/s1
InChIKeyQWBDCVUTQFXWFC-HNNXBMFYSA-N
MW488.64 g/mol
LogP2.68
Rot. Bonds7

About (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide

(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 27362180) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
PubChem CID27362180
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H28N4O4S2/c1-15(20(28)26-23(2,3)4)32-22-25-19-8-6-5-7-18(19)21(29)27(22)14-13-16-9-11-17(12-10-16)33(24,30)31/h5-12,15H,13-14H2,1-4H3,(H,26,28)(H2,24,30,31)/t15-/m0/s1
InChIKeyQWBDCVUTQFXWFC-HNNXBMFYSA-N
XLogP2.68
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide with MolForge

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Related Compounds

2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 165417008
4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 98407988
4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 45353609
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
(2R)-N-(ethylcarbamoyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2571317
methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309896
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 155814228
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide (CID 27362180) is (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is QWBDCVUTQFXWFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-15(20(28)26-23(2,3)4)32-22-25-19-8-6-5-7-18(19)21(29)27(22)14-13-16-9-11-17(12-10-16)33(24,30)31/h5-12,15H,13-14H2,1-4H3,(H,26,28)(H2,24,30,31)/t15-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 488.64 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 27362180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).