2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride

C10H8ClN3O4S2 — CID 64588092

IUPAC2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc2ncnc(SCCS(=O)(=O)Cl)c2c1
InChIInChI=1S/C10H8ClN3O4S2/c11-20(17,18)4-3-19-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3-4H2
InChIKeyAPUYLXLXFDCZRJ-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.20
Rot. Bonds5

About 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride

2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride (PubChem CID 64588092) has the molecular formula C10H8ClN3O4S2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride.

Molecular Properties

Compound Name2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride
PubChem CID64588092
Molecular FormulaC10H8ClN3O4S2
Molecular Weight333.78 g/mol
Exact Mass332.96
IUPAC Name2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc2ncnc(SCCS(=O)(=O)Cl)c2c1
InChIInChI=1S/C10H8ClN3O4S2/c11-20(17,18)4-3-19-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3-4H2
InChIKeyAPUYLXLXFDCZRJ-UHFFFAOYSA-N
XLogP2.20
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
CID 64585488
2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
2-(6-nitroquinazolin-4-yl)acetonitrile
CID 64590288
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3439349
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
4-(2-chloro-3-methoxypropyl)-6-nitroquinazoline
CID 64588301
1-(6-nitroquinazolin-4-yl)piperidin-4-amine
CID 64589076
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
4-[(4-fluorophenyl)methoxy]-6-nitroquinazoline
CID 72723169
1-cyclopropyl-2-(6-nitroquinazolin-4-yl)ethanamine
CID 64589887

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride?
The IUPAC name of 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride (CID 64588092) is 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride.
What is the SMILES notation for 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride?
The canonical SMILES for 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride is O=[N+]([O-])c1ccc2ncnc(SCCS(=O)(=O)Cl)c2c1.
What is the InChIKey of 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride?
The InChIKey is APUYLXLXFDCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S2/c11-20(17,18)4-3-19-10-8-5-7(14(15)16)1-2-9(8)12-6-13-10/h1-2,5-6H,3-4H2.
What are the key properties of 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride?
2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride has a molecular weight of 333.78 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroquinazolin-4-yl)sulfanylethanesulfonyl chloride is sourced from PubChem (CID 64588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).