N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide

C28H18N2O10S — CID 142434408

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C28H18N2O10S/c1-41(37,38)17-5-9-23(30(35)36)19(13-17)26(33)29-14-2-6-20-18(10-14)27(34)40-28(20)21-7-3-15(31)11-24(21)39-25-12-16(32)4-8-22(25)28/h2-13,31-32H,1H3,(H,29,33)
InChIKeyHVAVQRITCHQMEQ-UHFFFAOYSA-N
MW574.52 g/mol
LogP4.23
Rot. Bonds4

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide (PubChem CID 142434408) has the molecular formula C28H18N2O10S and a molecular weight of 574.52 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
PubChem CID142434408
Molecular FormulaC28H18N2O10S
Molecular Weight574.52 g/mol
Exact Mass574.07
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C28H18N2O10S/c1-41(37,38)17-5-9-23(30(35)36)19(13-17)26(33)29-14-2-6-20-18(10-14)27(34)40-28(20)21-7-3-15(31)11-24(21)39-25-12-16(32)4-8-22(25)28/h2-13,31-32H,1H3,(H,29,33)
InChIKeyHVAVQRITCHQMEQ-UHFFFAOYSA-N
XLogP4.23
TPSA182.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
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

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide
CID 91562912
3-[2-[(3',6'-Dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 22027553
(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate
CID 58999327
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide
CID 71311789
[5-Amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene
CID 91583514
N-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenyl]-5-methylsulfonyl-2-nitrobenzamide
CID 142434407
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
[5-Amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;methane;1-methylsulfonyl-4-nitrobenzene
CID 159830874
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide
CID 71316796
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3,5-dinitrobenzamide
CID 101936536
[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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide (CID 142434408) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide is CS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1.
What is the InChIKey of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide?
The InChIKey is HVAVQRITCHQMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O10S/c1-41(37,38)17-5-9-23(30(35)36)19(13-17)26(33)29-14-2-6-20-18(10-14)27(34)40-28(20)21-7-3-15(31)11-24(21)39-25-12-16(32)4-8-22(25)28/h2-13,31-32H,1H3,(H,29,33).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide has a molecular weight of 574.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 142434408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).