N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide

C20H21N5O5S2 — CID 4851436

IUPACN-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H21N5O5S2/c1-12(17(26)24-19(21)28)31-20-23-16-5-3-2-4-15(16)18(27)25(20)11-10-13-6-8-14(9-7-13)32(22,29)30/h2-9,12H,10-11H2,1H3,(H2,22,29,30)(H3,21,24,26,28)
InChIKeyLCDPSRGIEHOPFU-UHFFFAOYSA-N
MW475.55 g/mol
LogP0.96
Rot. Bonds7

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

N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 4851436) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
PubChem CID4851436
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC NameN-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H21N5O5S2/c1-12(17(26)24-19(21)28)31-20-23-16-5-3-2-4-15(16)18(27)25(20)11-10-13-6-8-14(9-7-13)32(22,29)30/h2-9,12H,10-11H2,1H3,(H2,22,29,30)(H3,21,24,26,28)
InChIKeyLCDPSRGIEHOPFU-UHFFFAOYSA-N
XLogP0.96
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide (CID 4851436) is N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is LCDPSRGIEHOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-12(17(26)24-19(21)28)31-20-23-16-5-3-2-4-15(16)18(27)25(20)11-10-13-6-8-14(9-7-13)32(22,29)30/h2-9,12H,10-11H2,1H3,(H2,22,29,30)(H3,21,24,26,28).
What are the key properties of N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide?
N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 475.55 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4851436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).