4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

C16H14ClN3O3S2 — CID 127044997

IUPAC4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C16H14ClN3O3S2/c17-13-3-1-2-12-14(13)19-16(24)20(15(12)21)9-8-10-4-6-11(7-5-10)25(18,22)23/h1-7H,8-9H2,(H,19,24)(H2,18,22,23)
InChIKeyKVZTWQJIXGPMFV-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044997) has the molecular formula C16H14ClN3O3S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044997
Molecular FormulaC16H14ClN3O3S2
Molecular Weight395.89 g/mol
Exact Mass395.02
IUPAC Name4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C16H14ClN3O3S2/c17-13-3-1-2-12-14(13)19-16(24)20(15(12)21)9-8-10-4-6-11(7-5-10)25(18,22)23/h1-7H,8-9H2,(H,19,24)(H2,18,22,23)
InChIKeyKVZTWQJIXGPMFV-UHFFFAOYSA-N
XLogP2.60
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.60
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

4-[2-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 5155717
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-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127040227
4-[2-(7-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127043469
4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044664
4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044665
4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044999
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 137649870
4-[2-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 58477593
4-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127040553
4-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127040554

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044997) is 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3c(Cl)cccc3c2=O)cc1.
What is the InChIKey of 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is KVZTWQJIXGPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S2/c17-13-3-1-2-12-14(13)19-16(24)20(15(12)21)9-8-10-4-6-11(7-5-10)25(18,22)23/h1-7H,8-9H2,(H,19,24)(H2,18,22,23).
What are the key properties of 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 395.89 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).