N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide

C23H19N5O7S2 — CID 46370248

IUPACN-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc([N+](=O)[O-])c1)n1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C23H19N5O7S2/c1-37(34,35)25(14-16-6-4-8-18(12-16)27(30)31)26-22(29)20-10-2-3-11-21(20)24-23(26)36-15-17-7-5-9-19(13-17)28(32)33/h2-13H,14-15H2,1H3
InChIKeyUWGBUGPPBVRMKU-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.60
Rot. Bonds9

About N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide

N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide (PubChem CID 46370248) has the molecular formula C23H19N5O7S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
PubChem CID46370248
Molecular FormulaC23H19N5O7S2
Molecular Weight541.57 g/mol
Exact Mass541.07
IUPAC NameN-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc([N+](=O)[O-])c1)n1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C23H19N5O7S2/c1-37(34,35)25(14-16-6-4-8-18(12-16)27(30)31)26-22(29)20-10-2-3-11-21(20)24-23(26)36-15-17-7-5-9-19(13-17)28(32)33/h2-13H,14-15H2,1H3
InChIKeyUWGBUGPPBVRMKU-UHFFFAOYSA-N
XLogP3.60
TPSA158.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
CID 3342614
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide (CID 46370248) is N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide is CS(=O)(=O)N(Cc1cccc([N+](=O)[O-])c1)n1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide?
The InChIKey is UWGBUGPPBVRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O7S2/c1-37(34,35)25(14-16-6-4-8-18(12-16)27(30)31)26-22(29)20-10-2-3-11-21(20)24-23(26)36-15-17-7-5-9-19(13-17)28(32)33/h2-13H,14-15H2,1H3.
What are the key properties of N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide?
N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide has a molecular weight of 541.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 46370248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).