N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide

C28H20N2O8S — CID 142434407

IUPACN-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2[N+](=O)[O-])ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C28H20N2O8S/c1-15-11-16(29-28(33)23-14-19(39(2,36)37)6-10-24(23)30(34)35)3-7-20(15)27-21-8-4-17(31)12-25(21)38-26-13-18(32)5-9-22(26)27/h3-14,31H,1-2H3,(H,29,33)
InChIKeyMFMAGBUUZFEOOJ-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.14
Rot. Bonds5

About N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide

N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide (PubChem CID 142434407) has the molecular formula C28H20N2O8S and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
PubChem CID142434407
Molecular FormulaC28H20N2O8S
Molecular Weight544.54 g/mol
Exact Mass544.09
IUPAC NameN-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2[N+](=O)[O-])ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C28H20N2O8S/c1-15-11-16(29-28(33)23-14-19(39(2,36)37)6-10-24(23)30(34)35)3-7-20(15)27-21-8-4-17(31)12-25(21)38-26-13-18(32)5-9-22(26)27/h3-14,31H,1-2H3,(H,29,33)
InChIKeyMFMAGBUUZFEOOJ-UHFFFAOYSA-N
XLogP5.14
TPSA156.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434408
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434409
N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
CID 142434416
N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22782200
[9-[2-Methyl-4-[(5-methylsulfonyl-2-nitrobenzoyl)amino]phenyl]-6-oxoxanthen-3-yl] acetate
CID 152696615

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide (CID 142434407) is N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide is Cc1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2[N+](=O)[O-])ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The InChIKey is MFMAGBUUZFEOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O8S/c1-15-11-16(29-28(33)23-14-19(39(2,36)37)6-10-24(23)30(34)35)3-7-20(15)27-21-8-4-17(31)12-25(21)38-26-13-18(32)5-9-22(26)27/h3-14,31H,1-2H3,(H,29,33).
What are the key properties of N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide has a molecular weight of 544.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 142434407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).