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

C22H17ClN4O6S — CID 30600640

IUPAC2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCOc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN4O6S/c1-13-24-18-6-4-3-5-16(18)22(28)26(13)14-8-10-19(20(11-14)33-2)25-34(31,32)21-12-15(27(29)30)7-9-17(21)23/h3-12,25H,1-2H3
InChIKeyQMTSAQVMLKSWBW-UHFFFAOYSA-N
MW500.92 g/mol
LogP4.07
Rot. Bonds6

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

2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 30600640) has the molecular formula C22H17ClN4O6S and a molecular weight of 500.92 g/mol. Its IUPAC name is 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID30600640
Molecular FormulaC22H17ClN4O6S
Molecular Weight500.92 g/mol
Exact Mass500.06
IUPAC Name2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCOc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN4O6S/c1-13-24-18-6-4-3-5-16(18)22(28)26(13)14-8-10-19(20(11-14)33-2)25-34(31,32)21-12-15(27(29)30)7-9-17(21)23/h3-12,25H,1-2H3
InChIKeyQMTSAQVMLKSWBW-UHFFFAOYSA-N
XLogP4.07
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitrobenzenesulfonamide
CID 41077366
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 16803597
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]methanesulfonamide
CID 30600489
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 43995520
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
CID 43988567
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]thiophene-2-sulfonamide
CID 30600704
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 41077373
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
2,4-dimethyl-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16803175
2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41077451
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41077348
3-chloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41004157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide (CID 30600640) is 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide is COc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is QMTSAQVMLKSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6S/c1-13-24-18-6-4-3-5-16(18)22(28)26(13)14-8-10-19(20(11-14)33-2)25-34(31,32)21-12-15(27(29)30)7-9-17(21)23/h3-12,25H,1-2H3.
What are the key properties of 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 500.92 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 30600640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).