4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide

C22H27N3O5S2 — CID 24683731

IUPAC4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCOCC(C)n1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O5S2/c1-16(15-29-4)25-21(26)19-7-5-6-8-20(19)23-22(25)31-14-13-30-17-9-11-18(12-10-17)32(27,28)24(2)3/h5-12,16H,13-15H2,1-4H3
InChIKeyUYRDJSFQTRLPCN-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.03
Rot. Bonds10

About 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 24683731) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID24683731
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCOCC(C)n1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O5S2/c1-16(15-29-4)25-21(26)19-7-5-6-8-20(19)23-22(25)31-14-13-30-17-9-11-18(12-10-17)32(27,28)24(2)3/h5-12,16H,13-15H2,1-4H3
InChIKeyUYRDJSFQTRLPCN-UHFFFAOYSA-N
XLogP3.03
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60529276
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 15944947
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide (CID 24683731) is 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide is COCC(C)n1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UYRDJSFQTRLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-16(15-29-4)25-21(26)19-7-5-6-8-20(19)23-22(25)31-14-13-30-17-9-11-18(12-10-17)32(27,28)24(2)3/h5-12,16H,13-15H2,1-4H3.
What are the key properties of 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 24683731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).