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

C16H15N3O3S2 — CID 2470552

IUPAC4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H15N3O3S2/c17-24(21,22)12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)23/h1-8H,9-10H2,(H,18,23)(H2,17,21,22)
InChIKeyRRKOCVFNZHNPKT-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.95
Rot. Bonds4

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

4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 2470552) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID2470552
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H15N3O3S2/c17-24(21,22)12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)23/h1-8H,9-10H2,(H,18,23)(H2,17,21,22)
InChIKeyRRKOCVFNZHNPKT-UHFFFAOYSA-N
XLogP1.95
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide with MolForge

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Related Compounds

2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
4-[2-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 5155717
N-(2-Benzoyl-phenyl)-4-[3-(3-piperidin-1-yl-propyl)-ureido]-benzenesulfonamide
CID 24895452
2-[4-(methylsulfanyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone
CID 2867455
3-Isobutyl-2-mercapto-3H-quinazolin-4-one
CID 670685
3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 791458
3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 976780
3-Benzyl-2-mercapto-3H-quinazolin-4-one
CID 674526
2-[methyl(methylsulfonyl)amino]-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide
CID 1228113
4-(3,4-Dihydroquinolin-1(2h)-Ylcarbonyl)benzenesulfonamide
CID 91827503

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 2470552) is 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is RRKOCVFNZHNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c17-24(21,22)12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)23/h1-8H,9-10H2,(H,18,23)(H2,17,21,22).
What are the key properties of 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 361.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2470552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).