N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide

C28H18Cl2N2O8S — CID 142434416

IUPACN-[4-(2,7-dichloro-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-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C28H18Cl2N2O8S/c1-13-7-14(31-28(35)17-8-15(41(2,38)39)4-6-22(17)32(36)37)3-5-16(13)27-18-9-20(29)23(33)11-25(18)40-26-12-24(34)21(30)10-19(26)27/h3-12,33H,1-2H3,(H,31,35)
InChIKeyCZFCTOIJOAUQLV-UHFFFAOYSA-N
MW613.43 g/mol
LogP6.45
Rot. Bonds5

About N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide

N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide (PubChem CID 142434416) has the molecular formula C28H18Cl2N2O8S and a molecular weight of 613.43 g/mol. Its IUPAC name is N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
PubChem CID142434416
Molecular FormulaC28H18Cl2N2O8S
Molecular Weight613.43 g/mol
Exact Mass612.02
IUPAC NameN-[4-(2,7-dichloro-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-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C28H18Cl2N2O8S/c1-13-7-14(31-28(35)17-8-15(41(2,38)39)4-6-22(17)32(36)37)3-5-16(13)27-18-9-20(29)23(33)11-25(18)40-26-12-24(34)21(30)10-19(26)27/h3-12,33H,1-2H3,(H,31,35)
InChIKeyCZFCTOIJOAUQLV-UHFFFAOYSA-N
XLogP6.45
TPSA156.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.43
LogP ≤ 56.45
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-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
CID 142434407
[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-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide (CID 142434416) is N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for N-[4-(2,7-dichloro-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-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
The InChIKey is CZFCTOIJOAUQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O8S/c1-13-7-14(31-28(35)17-8-15(41(2,38)39)4-6-22(17)32(36)37)3-5-16(13)27-18-9-20(29)23(33)11-25(18)40-26-12-24(34)21(30)10-19(26)27/h3-12,33H,1-2H3,(H,31,35).
What are the key properties of N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide?
N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide has a molecular weight of 613.43 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 142434416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).