N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide

C21H15ClN4O5S — CID 41077366

IUPACN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H15ClN4O5S/c1-13-23-19-5-3-2-4-17(19)21(27)25(13)15-8-11-18(22)20(12-15)24-32(30,31)16-9-6-14(7-10-16)26(28)29/h2-12,24H,1H3
InChIKeyWUTYQKZLJCUEMG-UHFFFAOYSA-N
MW470.89 g/mol
LogP4.06
Rot. Bonds5

About N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 41077366) has the molecular formula C21H15ClN4O5S and a molecular weight of 470.89 g/mol. Its IUPAC name is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID41077366
Molecular FormulaC21H15ClN4O5S
Molecular Weight470.89 g/mol
Exact Mass470.05
IUPAC NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H15ClN4O5S/c1-13-23-19-5-3-2-4-17(19)21(27)25(13)15-8-11-18(22)20(12-15)24-32(30,31)16-9-6-14(7-10-16)26(28)29/h2-12,24H,1H3
InChIKeyWUTYQKZLJCUEMG-UHFFFAOYSA-N
XLogP4.06
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 43995520
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 41077373
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 30600640
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 16803597
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41077348
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 41077351
3-chloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41004157
N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-phenoxybenzenesulfonamide
CID 41004141
2-chloro-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077192
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-methylbenzenesulfonamide
CID 43995526
4-methyl-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 7553748
2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41077451

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide (CID 41077366) is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is WUTYQKZLJCUEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5S/c1-13-23-19-5-3-2-4-17(19)21(27)25(13)15-8-11-18(22)20(12-15)24-32(30,31)16-9-6-14(7-10-16)26(28)29/h2-12,24H,1H3.
What are the key properties of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 470.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 41077366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).