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

C34H27N3O9S — CID 142434409

IUPACN-(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
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3c2cc2c4c3CCCN4CCC2)c1
InChIInChI=1S/C34H27N3O9S/c1-47(43,44)21-8-11-28(37(41)42)24(17-21)32(39)35-19-6-9-25-23(15-19)33(40)46-34(25)26-10-7-20(38)16-29(26)45-31-22-5-3-13-36-12-2-4-18(30(22)36)14-27(31)34/h6-11,14-17,38H,2-5,12-13H2,1H3,(H,35,39)
InChIKeyQPKQEJJXBHLBMO-UHFFFAOYSA-N
MW653.67 g/mol
LogP5.22
Rot. Bonds4

About 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

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 (PubChem CID 142434409) has the molecular formula C34H27N3O9S and a molecular weight of 653.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID142434409
Molecular FormulaC34H27N3O9S
Molecular Weight653.67 g/mol
Exact Mass653.15
IUPAC NameN-(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
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3c2cc2c4c3CCCN4CCC2)c1
InChIInChI=1S/C34H27N3O9S/c1-47(43,44)21-8-11-28(37(41)42)24(17-21)32(39)35-19-6-9-25-23(15-19)33(40)46-34(25)26-10-7-20(38)16-29(26)45-31-22-5-3-13-36-12-2-4-18(30(22)36)14-27(31)34/h6-11,14-17,38H,2-5,12-13H2,1H3,(H,35,39)
InChIKeyQPKQEJJXBHLBMO-UHFFFAOYSA-N
XLogP5.22
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

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Related Compounds

[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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434408
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3c2cc2c4c3CCCN4CCC2)c1.
What is the InChIKey of 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?
The InChIKey is QPKQEJJXBHLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O9S/c1-47(43,44)21-8-11-28(37(41)42)24(17-21)32(39)35-19-6-9-25-23(15-19)33(40)46-34(25)26-10-7-20(38)16-29(26)45-31-22-5-3-13-36-12-2-4-18(30(22)36)14-27(31)34/h6-11,14-17,38H,2-5,12-13H2,1H3,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 653.67 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142434409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).