1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide

C22H21N3O3S — CID 171649525

IUPAC1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)CC2=CCCC=C2)cc1
InChIInChI=1S/C22H21N3O3S/c1-16-23-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)24-29(27,28)15-17-7-3-2-4-8-17/h3,5-14,24H,2,4,15H2,1H3
InChIKeyWOCBAJWSGVWGRL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.71
Rot. Bonds5

About 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide

1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide (PubChem CID 171649525) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
PubChem CID171649525
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)CC2=CCCC=C2)cc1
InChIInChI=1S/C22H21N3O3S/c1-16-23-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)24-29(27,28)15-17-7-3-2-4-8-17/h3,5-14,24H,2,4,15H2,1H3
InChIKeyWOCBAJWSGVWGRL-UHFFFAOYSA-N
XLogP3.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide with MolForge

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Related Compounds

3-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 7161308
2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16799885
3-chloro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16803205
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294898
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294903
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 46392050
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(3-methylphenyl)acetamide
CID 7294959
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
CID 30600489
N-benzyl-N-ethyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776780

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide (CID 171649525) is 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)CC2=CCCC=C2)cc1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide?
The InChIKey is WOCBAJWSGVWGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-23-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)24-29(27,28)15-17-7-3-2-4-8-17/h3,5-14,24H,2,4,15H2,1H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide?
1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 171649525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).