[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate

C30H22N2O9S — CID 152696615

IUPAC[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(-c3ccc(NC(=O)c4cc(S(C)(=O)=O)ccc4[N+](=O)[O-])cc3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C30H22N2O9S/c1-16-12-18(31-30(35)25-15-21(42(3,38)39)7-11-26(25)32(36)37)4-8-22(16)29-23-9-5-19(34)13-27(23)41-28-14-20(40-17(2)33)6-10-24(28)29/h4-15H,1-3H3,(H,31,35)
InChIKeyZQRORZDFPOQJBA-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.36
Rot. Bonds6

About [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate

[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate (PubChem CID 152696615) has the molecular formula C30H22N2O9S and a molecular weight of 586.58 g/mol. Its IUPAC name is [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate.

Molecular Properties

Compound Name[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate
PubChem CID152696615
Molecular FormulaC30H22N2O9S
Molecular Weight586.58 g/mol
Exact Mass586.10
IUPAC Name[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(-c3ccc(NC(=O)c4cc(S(C)(=O)=O)ccc4[N+](=O)[O-])cc3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C30H22N2O9S/c1-16-12-18(31-30(35)25-15-21(42(3,38)39)7-11-26(25)32(36)37)4-8-22(16)29-23-9-5-19(34)13-27(23)41-28-14-20(40-17(2)33)6-10-24(28)29/h4-15H,1-3H3,(H,31,35)
InChIKeyZQRORZDFPOQJBA-UHFFFAOYSA-N
XLogP5.36
TPSA162.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(6-methyl-4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl] 4-nitrobenzenesulfonate
CID 145978468
[6-[2-methoxy-4-(2-nitrobenzoyl)oxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 68343061
N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
CID 142434407
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434408
N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
CID 142434416

Frequently Asked Questions

What is the IUPAC name of [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate?
The IUPAC name of [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate (CID 152696615) is [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate.
What is the SMILES notation for [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate?
The canonical SMILES for [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate is CC(=O)Oc1ccc2c(-c3ccc(NC(=O)c4cc(S(C)(=O)=O)ccc4[N+](=O)[O-])cc3C)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate?
The InChIKey is ZQRORZDFPOQJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O9S/c1-16-12-18(31-30(35)25-15-21(42(3,38)39)7-11-26(25)32(36)37)4-8-22(16)29-23-9-5-19(34)13-27(23)41-28-14-20(40-17(2)33)6-10-24(28)29/h4-15H,1-3H3,(H,31,35).
What are the key properties of [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate?
[9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate has a molecular weight of 586.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate is sourced from PubChem (CID 152696615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).