4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide

C26H24Cl2N4O6S — CID 3921568

IUPAC4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide
SMILESCOCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24Cl2N4O6S/c1-17(30(14-5-15-38-2)39(36,37)20-12-13-22(28)24(16-20)32(34)35)25-29-23-7-4-3-6-21(23)26(33)31(25)19-10-8-18(27)9-11-19/h3-4,6-13,16-17H,5,14-15H2,1-2H3
InChIKeyYOBFNWNUTZZZNJ-UHFFFAOYSA-N
MW591.47 g/mol
LogP5.39
Rot. Bonds10

About 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide

4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide (PubChem CID 3921568) has the molecular formula C26H24Cl2N4O6S and a molecular weight of 591.47 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide
PubChem CID3921568
Molecular FormulaC26H24Cl2N4O6S
Molecular Weight591.47 g/mol
Exact Mass590.08
IUPAC Name4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide
SMILESCOCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24Cl2N4O6S/c1-17(30(14-5-15-38-2)39(36,37)20-12-13-22(28)24(16-20)32(34)35)25-29-23-7-4-3-6-21(23)26(33)31(25)19-10-8-18(27)9-11-19/h3-4,6-13,16-17H,5,14-15H2,1-2H3
InChIKeyYOBFNWNUTZZZNJ-UHFFFAOYSA-N
XLogP5.39
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-sulfonamide
CID 5135506
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)nonanamide
CID 42727899
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42727890
4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 4013116
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 46116829
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
CID 3296835
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
4-methoxy-N-(2-methylpropyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715475

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide (CID 3921568) is 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide is COCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide?
The InChIKey is YOBFNWNUTZZZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O6S/c1-17(30(14-5-15-38-2)39(36,37)20-12-13-22(28)24(16-20)32(34)35)25-29-23-7-4-3-6-21(23)26(33)31(25)19-10-8-18(27)9-11-19/h3-4,6-13,16-17H,5,14-15H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide?
4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide has a molecular weight of 591.47 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3921568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).