3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide

C17H24ClN3O3S2 — CID 52880185

IUPAC3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide
SMILESCC(C)Cn1c(SCCCS(=O)(=O)N(C)C)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H24ClN3O3S2/c1-12(2)11-21-16(22)14-10-13(18)6-7-15(14)19-17(21)25-8-5-9-26(23,24)20(3)4/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyNCSPFQANEIOZKA-UHFFFAOYSA-N
MW417.98 g/mol
LogP3.08
Rot. Bonds8

About 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide

3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide (PubChem CID 52880185) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide
PubChem CID52880185
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC Name3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide
SMILESCC(C)Cn1c(SCCCS(=O)(=O)N(C)C)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H24ClN3O3S2/c1-12(2)11-21-16(22)14-10-13(18)6-7-15(14)19-17(21)25-8-5-9-26(23,24)20(3)4/h6-7,10,12H,5,8-9,11H2,1-4H3
InChIKeyNCSPFQANEIOZKA-UHFFFAOYSA-N
XLogP3.08
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 16509983
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7630617
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 40847488
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 39061956
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
6-chloro-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 16510083

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide (CID 52880185) is 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide is CC(C)Cn1c(SCCCS(=O)(=O)N(C)C)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is NCSPFQANEIOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S2/c1-12(2)11-21-16(22)14-10-13(18)6-7-15(14)19-17(21)25-8-5-9-26(23,24)20(3)4/h6-7,10,12H,5,8-9,11H2,1-4H3.
What are the key properties of 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide?
3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 417.98 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 52880185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).