methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate

C29H25N7O9S2 — CID 23566007

IUPACmethyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1
InChIInChI=1S/C29H25N7O9S2/c1-18-5-3-7-23(13-18)46(41,42)34-22-6-4-8-24(16-22)47(43,44)33-21-11-9-20(10-12-21)31-32-29(38)35-26-14-19(28(37)45-2)15-27(36(39)40)25(26)17-30-35/h3-17,31,33-34H,1-2H3,(H,32,38)
InChIKeyFRIPOHQMQSBUDV-UHFFFAOYSA-N
MW679.69 g/mol
LogP4.23
Rot. Bonds10

About methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate

methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate (PubChem CID 23566007) has the molecular formula C29H25N7O9S2 and a molecular weight of 679.69 g/mol. Its IUPAC name is methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
PubChem CID23566007
Molecular FormulaC29H25N7O9S2
Molecular Weight679.69 g/mol
Exact Mass679.12
IUPAC Namemethyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1
InChIInChI=1S/C29H25N7O9S2/c1-18-5-3-7-23(13-18)46(41,42)34-22-6-4-8-24(16-22)47(43,44)33-21-11-9-20(10-12-21)31-32-29(38)35-26-14-19(28(37)45-2)15-27(36(39)40)25(26)17-30-35/h3-17,31,33-34H,1-2H3,(H,32,38)
InChIKeyFRIPOHQMQSBUDV-UHFFFAOYSA-N
XLogP4.23
TPSA220.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate with MolForge

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Related Compounds

3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
CID 59912482
Methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate
CID 59915784
3-[[3-[[4-[2-[6-(2-Methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 71189888
3-chlorosulfonylbenzoyl chloride;3-methylbenzenesulfonyl chloride;3-methyl-N-[3-[[4-(2-methylhydrazinyl)oxyphenyl]sulfamoyl]phenyl]benzenesulfonamide;3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
CID 91204017
3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
CID 91473921

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate?
The IUPAC name of methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate (CID 23566007) is methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate?
The canonical SMILES for methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate is COC(=O)c1cc([N+](=O)[O-])c2cnn(C(=O)NNc3ccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5cccc(C)c5)c4)cc3)c2c1.
What is the InChIKey of methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate?
The InChIKey is FRIPOHQMQSBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O9S2/c1-18-5-3-7-23(13-18)46(41,42)34-22-6-4-8-24(16-22)47(43,44)33-21-11-9-20(10-12-21)31-32-29(38)35-26-14-19(28(37)45-2)15-27(36(39)40)25(26)17-30-35/h3-17,31,33-34H,1-2H3,(H,32,38).
What are the key properties of methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate?
methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate has a molecular weight of 679.69 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate is sourced from PubChem (CID 23566007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).