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

C17H17N3O3S2 — CID 127044664

IUPAC4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12
InChIInChI=1S/C17H17N3O3S2/c1-11-3-2-4-14-15(11)19-17(24)20(16(14)21)10-9-12-5-7-13(8-6-12)25(18,22)23/h2-8H,9-10H2,1H3,(H,19,24)(H2,18,22,23)
InChIKeyKJUDFFKBDXOGAH-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.26
Rot. Bonds4

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

4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044664) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044664
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12
InChIInChI=1S/C17H17N3O3S2/c1-11-3-2-4-14-15(11)19-17(24)20(16(14)21)10-9-12-5-7-13(8-6-12)25(18,22)23/h2-8H,9-10H2,1H3,(H,19,24)(H2,18,22,23)
InChIKeyKJUDFFKBDXOGAH-UHFFFAOYSA-N
XLogP2.26
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.26
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

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
4-(3,4-Dihydroquinolin-1(2h)-Ylcarbonyl)benzenesulfonamide
CID 91827503
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
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
4-[2-(7-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127043469
4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044665
4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044997
4-[2-(7-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044998

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044664) is 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is Cc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12.
What is the InChIKey of 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is KJUDFFKBDXOGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-11-3-2-4-14-15(11)19-17(24)20(16(14)21)10-9-12-5-7-13(8-6-12)25(18,22)23/h2-8H,9-10H2,1H3,(H,19,24)(H2,18,22,23).
What are the key properties of 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 375.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).