4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

C34H35N3O3S — CID 91495180

IUPAC4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(-n3c(C(C)NS(=O)(=O)c4ccc(CC(C)(C)C)cc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C34H35N3O3S/c1-23-10-14-26(15-11-23)27-16-18-28(19-17-27)37-32(35-31-9-7-6-8-30(31)33(37)38)24(2)36-41(39,40)29-20-12-25(13-21-29)22-34(3,4)5/h6-21,24,36H,22H2,1-5H3
InChIKeyOFNNDYPFCAZRQX-UHFFFAOYSA-N
MW565.74 g/mol
LogP6.99
Rot. Bonds7

About 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide

4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 91495180) has the molecular formula C34H35N3O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
PubChem CID91495180
Molecular FormulaC34H35N3O3S
Molecular Weight565.74 g/mol
Exact Mass565.24
IUPAC Name4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(-n3c(C(C)NS(=O)(=O)c4ccc(CC(C)(C)C)cc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C34H35N3O3S/c1-23-10-14-26(15-11-23)27-16-18-28(19-17-27)37-32(35-31-9-7-6-8-30(31)33(37)38)24(2)36-41(39,40)29-20-12-25(13-21-29)22-34(3,4)5/h6-21,24,36H,22H2,1-5H3
InChIKeyOFNNDYPFCAZRQX-UHFFFAOYSA-N
XLogP6.99
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide
CID 91110690
4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91237736
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide
CID 90952366
N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide
CID 91548115
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 67073461
3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 66689029
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide (CID 91495180) is 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is Cc1ccc(-c2ccc(-n3c(C(C)NS(=O)(=O)c4ccc(CC(C)(C)C)cc4)nc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is OFNNDYPFCAZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3S/c1-23-10-14-26(15-11-23)27-16-18-28(19-17-27)37-32(35-31-9-7-6-8-30(31)33(37)38)24(2)36-41(39,40)29-20-12-25(13-21-29)22-34(3,4)5/h6-21,24,36H,22H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide?
4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 565.74 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91495180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).