2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

C20H21ClN4O4S2 — CID 16509983

IUPAC2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H21ClN4O4S2/c1-12(2)10-25-19(27)16-9-13(21)3-8-17(16)24-20(25)30-11-18(26)23-14-4-6-15(7-5-14)31(22,28)29/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyAVXLESVPORKQHP-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.08
Rot. Bonds7

About 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16509983) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID16509983
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H21ClN4O4S2/c1-12(2)10-25-19(27)16-9-13(21)3-8-17(16)24-20(25)30-11-18(26)23-14-4-6-15(7-5-14)31(22,28)29/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyAVXLESVPORKQHP-UHFFFAOYSA-N
XLogP3.08
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692789
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 16510040
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31191025
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 2417850
N-(4-methoxyphenyl)-2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanylacetamide
CID 165416995

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 16509983) is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is AVXLESVPORKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-12(2)10-25-19(27)16-9-13(21)3-8-17(16)24-20(25)30-11-18(26)23-14-4-6-15(7-5-14)31(22,28)29/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H2,22,28,29).
What are the key properties of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16509983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).