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

C27H28BrN3O3S — CID 91110690

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H28BrN3O3S/c1-18(30-35(33,34)22-15-9-19(10-16-22)17-27(2,3)4)25-29-24-8-6-5-7-23(24)26(32)31(25)21-13-11-20(28)12-14-21/h5-16,18,30H,17H2,1-4H3
InChIKeyOGPWTTFMZXFVIQ-UHFFFAOYSA-N
MW554.51 g/mol
LogP5.78
Rot. Bonds6

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

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide (PubChem CID 91110690) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide
PubChem CID91110690
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H28BrN3O3S/c1-18(30-35(33,34)22-15-9-19(10-16-22)17-27(2,3)4)25-29-24-8-6-5-7-23(24)26(32)31(25)21-13-11-20(28)12-14-21/h5-16,18,30H,17H2,1-4H3
InChIKeyOGPWTTFMZXFVIQ-UHFFFAOYSA-N
XLogP5.78
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-dimethylpropyl)-N-[1-[3-[4-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91495180
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide
CID 90952366
4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91237736
N-[1-[6-bromo-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzamide
CID 91548115
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
CID 42719856
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxy-N-methylbenzenesulfonamide
CID 42719807
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
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
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
CID 42719803
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide (CID 91110690) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide?
The InChIKey is OGPWTTFMZXFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-18(30-35(33,34)22-15-9-19(10-16-22)17-27(2,3)4)25-29-24-8-6-5-7-23(24)26(32)31(25)21-13-11-20(28)12-14-21/h5-16,18,30H,17H2,1-4H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide has a molecular weight of 554.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(2,2-dimethylpropyl)benzenesulfonamide is sourced from PubChem (CID 91110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).