4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C14H10ClN3O3S2 — CID 127040553

IUPAC4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C14H10ClN3O3S2/c15-8-1-6-11-12(7-8)17-14(22)18(13(11)19)9-2-4-10(5-3-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyDWEFAHAEADDLEV-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.35
Rot. Bonds2

About 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127040553) has the molecular formula C14H10ClN3O3S2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127040553
Molecular FormulaC14H10ClN3O3S2
Molecular Weight367.84 g/mol
Exact Mass366.99
IUPAC Name4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C14H10ClN3O3S2/c15-8-1-6-11-12(7-8)17-14(22)18(13(11)19)9-2-4-10(5-3-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21)
InChIKeyDWEFAHAEADDLEV-UHFFFAOYSA-N
XLogP2.35
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Quinethazone
CID 6307
Metolazone
CID 4170
Fenquizone
CID 68548
2,4-dichloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 1014382
(2R)-7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide
CID 6604207
(2R)-7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 6604352
3-(3-chlorophenyl)quinazoline-2,4(1H,3H)-dione
CID 659914
3-(4-Chlorophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 711618
4-[2-(4-Oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide
CID 2470552
4-[2-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 4158561
4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025300
4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025301

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127040553) is 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is DWEFAHAEADDLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S2/c15-8-1-6-11-12(7-8)17-14(22)18(13(11)19)9-2-4-10(5-3-9)23(16,20)21/h1-7H,(H,17,22)(H2,16,20,21).
What are the key properties of 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 367.84 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).