N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide

C18H27N3O4S2 — CID 56529141

IUPACN-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C18H27N3O4S2/c1-14(2)25-11-6-10-21-17(22)15-8-4-5-9-16(15)20-18(21)26-12-7-13-27(23,24)19-3/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3
InChIKeyHOXCNJISIWVYSY-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.24
Rot. Bonds11

About N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide

N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide (PubChem CID 56529141) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
PubChem CID56529141
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC NameN-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C18H27N3O4S2/c1-14(2)25-11-6-10-21-17(22)15-8-4-5-9-16(15)20-18(21)26-12-7-13-27(23,24)19-3/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3
InChIKeyHOXCNJISIWVYSY-UHFFFAOYSA-N
XLogP2.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
CID 56568154
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2489407
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
N-[1-(2-methoxyphenyl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 55366079

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide?
The IUPAC name of N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide (CID 56529141) is N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide.
What is the SMILES notation for N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide?
The canonical SMILES for N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1nc2ccccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide?
The InChIKey is HOXCNJISIWVYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-14(2)25-11-6-10-21-17(22)15-8-4-5-9-16(15)20-18(21)26-12-7-13-27(23,24)19-3/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3.
What are the key properties of N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide?
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide has a molecular weight of 413.57 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide is sourced from PubChem (CID 56529141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).