N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide

C12H14ClN3O3S — CID 61063730

IUPACN-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C12H14ClN3O3S/c1-20(18,19)14-6-7-16-11(8-13)15-10-5-3-2-4-9(10)12(16)17/h2-5,14H,6-8H2,1H3
InChIKeyLCZWVUJWISLUOT-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.68
Rot. Bonds5

About N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide

N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide (PubChem CID 61063730) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
PubChem CID61063730
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC NameN-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C12H14ClN3O3S/c1-20(18,19)14-6-7-16-11(8-13)15-10-5-3-2-4-9(10)12(16)17/h2-5,14H,6-8H2,1H3
InChIKeyLCZWVUJWISLUOT-UHFFFAOYSA-N
XLogP0.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 115553019
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
2-(chloromethyl)-3-(4,4,4-trifluorobutyl)quinazolin-4-one
CID 115521867
2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
CID 61064400
2-(chloromethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 62058122
2-(chloromethyl)-3-hydroxyquinazolin-4-one
CID 15359769
3-(3-chloropropyl)-2-ethylquinazolin-4-one
CID 59723865
N-[3-[2-(chloromethyl)imidazo[4,5-c][1,5]naphthyridin-1-yl]propyl]methanesulfonamide
CID 66958603
2-benzyl-3-butylquinazolin-4-one
CID 12563436
3-(2-hydroxyethyl)-2-[2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]ethyl]quinazolin-4-one
CID 139233007
2-ethyl-3-pentylquinazolin-4-one
CID 529110
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide (CID 61063730) is N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1c(CCl)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide?
The InChIKey is LCZWVUJWISLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-20(18,19)14-6-7-16-11(8-13)15-10-5-3-2-4-9(10)12(16)17/h2-5,14H,6-8H2,1H3.
What are the key properties of N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide?
N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide has a molecular weight of 315.78 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 61063730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).