N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

C21H23N3O5S2 — CID 43023378

IUPACN-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCCO)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O5S2/c1-14(19(26)15-8-10-16(11-9-15)23-31(2,28)29)30-21-22-18-7-4-3-6-17(18)20(27)24(21)12-5-13-25/h3-4,6-11,14,23,25H,5,12-13H2,1-2H3
InChIKeyZCUSQFIVBWWXGT-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.51
Rot. Bonds9

About N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide

N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (PubChem CID 43023378) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
PubChem CID43023378
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CCCO)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O5S2/c1-14(19(26)15-8-10-16(11-9-15)23-31(2,28)29)30-21-22-18-7-4-3-6-17(18)20(27)24(21)12-5-13-25/h3-4,6-11,14,23,25H,5,12-13H2,1-2H3
InChIKeyZCUSQFIVBWWXGT-UHFFFAOYSA-N
XLogP2.51
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582777
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 40815594
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
(2S)-N-(3-fluoro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577368

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide (CID 43023378) is N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is CC(Sc1nc2ccccc2c(=O)n1CCCO)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
The InChIKey is ZCUSQFIVBWWXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-14(19(26)15-8-10-16(11-9-15)23-31(2,28)29)30-21-22-18-7-4-3-6-17(18)20(27)24(21)12-5-13-25/h3-4,6-11,14,23,25H,5,12-13H2,1-2H3.
What are the key properties of N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide?
N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide has a molecular weight of 461.57 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 43023378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).