4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide

C23H28BrN3O5S — CID 4013116

IUPAC4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(C(C)c1nc2ccccc2c(=O)n1CCOC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O5S/c1-17(22-25-21-8-5-4-7-20(21)23(28)26(22)14-16-32-3)27(13-6-15-31-2)33(29,30)19-11-9-18(24)10-12-19/h4-5,7-12,17H,6,13-16H2,1-3H3
InChIKeyYOHBVDPNMWWRQI-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.59
Rot. Bonds11

About 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide

4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 4013116) has the molecular formula C23H28BrN3O5S and a molecular weight of 538.46 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID4013116
Molecular FormulaC23H28BrN3O5S
Molecular Weight538.46 g/mol
Exact Mass537.09
IUPAC Name4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(C(C)c1nc2ccccc2c(=O)n1CCOC)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN3O5S/c1-17(22-25-21-8-5-4-7-20(21)23(28)26(22)14-16-32-3)27(13-6-15-31-2)33(29,30)19-11-9-18(24)10-12-19/h4-5,7-12,17H,6,13-16H2,1-3H3
InChIKeyYOHBVDPNMWWRQI-UHFFFAOYSA-N
XLogP3.59
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide
CID 5135506
4-methoxy-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42713471
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-2,4,6-trimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 42716747
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide
CID 42716803
4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715422
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-carboxamide
CID 42728594
4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide
CID 3921568
4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42713352
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
N-(2-methoxyethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide
CID 42713207
3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea
CID 42728617
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 4013116) is 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(C(C)c1nc2ccccc2c(=O)n1CCOC)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is YOHBVDPNMWWRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O5S/c1-17(22-25-21-8-5-4-7-20(21)23(28)26(22)14-16-32-3)27(13-6-15-31-2)33(29,30)19-11-9-18(24)10-12-19/h4-5,7-12,17H,6,13-16H2,1-3H3.
What are the key properties of 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide?
4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 538.46 g/mol, XLogP of 3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 4013116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).