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

C23H19BrClN3O3S — CID 90952366

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CCl)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrClN3O3S/c1-15(27-32(30,31)19-12-6-16(14-25)7-13-19)22-26-21-5-3-2-4-20(21)23(29)28(22)18-10-8-17(24)9-11-18/h2-13,15,27H,14H2,1H3
InChIKeyNMRURZSWHITZQE-UHFFFAOYSA-N
MW532.85 g/mol
LogP4.93
Rot. Bonds6

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

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide (PubChem CID 90952366) has the molecular formula C23H19BrClN3O3S and a molecular weight of 532.85 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide
PubChem CID90952366
Molecular FormulaC23H19BrClN3O3S
Molecular Weight532.85 g/mol
Exact Mass531.00
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CCl)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrClN3O3S/c1-15(27-32(30,31)19-12-6-16(14-25)7-13-19)22-26-21-5-3-2-4-20(21)23(29)28(22)18-10-8-17(24)9-11-18/h2-13,15,27H,14H2,1H3
InChIKeyNMRURZSWHITZQE-UHFFFAOYSA-N
XLogP4.93
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(4-methylphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91495180
4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91237736
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxy-N-methylbenzenesulfonamide
CID 42719807
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
3-(4-chlorophenyl)-2-[(1R)-1-(3-methylbutylamino)ethyl]quinazolin-4-one
CID 1052024
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
CID 42719803
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
CID 42719856
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
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-(chloromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide (CID 90952366) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CCl)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide?
The InChIKey is NMRURZSWHITZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O3S/c1-15(27-32(30,31)19-12-6-16(14-25)7-13-19)22-26-21-5-3-2-4-20(21)23(29)28(22)18-10-8-17(24)9-11-18/h2-13,15,27H,14H2,1H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-(chloromethyl)benzenesulfonamide has a molecular weight of 532.85 g/mol, XLogP of 4.93, 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-(chloromethyl)benzenesulfonamide is sourced from PubChem (CID 90952366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).