6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide

C36H30Cl2N6O6S — CID 155124921

IUPAC6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide
SMILESCc1cc(Oc2ccc(Cn3nc4cc(Cl)ccc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIInChI=1S/C36H30Cl2N6O6S/c1-22-17-28(18-23(2)34(22)38)50-27-6-3-25(4-7-27)21-43-35(30-9-5-26(37)19-32(30)41-43)36(45)42-51(48,49)29-8-10-31(33(20-29)44(46)47)40-16-13-24-11-14-39-15-12-24/h3-12,14-15,17-20,40H,13,16,21H2,1-2H3,(H,42,45)
InChIKeyDXZPZUFWWVQCSK-UHFFFAOYSA-N
MW745.64 g/mol
LogP7.88
Rot. Bonds12

About 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide

6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide (PubChem CID 155124921) has the molecular formula C36H30Cl2N6O6S and a molecular weight of 745.64 g/mol. Its IUPAC name is 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide
PubChem CID155124921
Molecular FormulaC36H30Cl2N6O6S
Molecular Weight745.64 g/mol
Exact Mass744.13
IUPAC Name6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide
SMILESCc1cc(Oc2ccc(Cn3nc4cc(Cl)ccc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIInChI=1S/C36H30Cl2N6O6S/c1-22-17-28(18-23(2)34(22)38)50-27-6-3-25(4-7-27)21-43-35(30-9-5-26(37)19-32(30)41-43)36(45)42-51(48,49)29-8-10-31(33(20-29)44(46)47)40-16-13-24-11-14-39-15-12-24/h3-12,14-15,17-20,40H,13,16,21H2,1-2H3,(H,42,45)
InChIKeyDXZPZUFWWVQCSK-UHFFFAOYSA-N
XLogP7.88
TPSA158.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.64
LogP ≤ 57.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide?
The IUPAC name of 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide (CID 155124921) is 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide.
What is the SMILES notation for 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide?
The canonical SMILES for 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide is Cc1cc(Oc2ccc(Cn3nc4cc(Cl)ccc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl.
What is the InChIKey of 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide?
The InChIKey is DXZPZUFWWVQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N6O6S/c1-22-17-28(18-23(2)34(22)38)50-27-6-3-25(4-7-27)21-43-35(30-9-5-26(37)19-32(30)41-43)36(45)42-51(48,49)29-8-10-31(33(20-29)44(46)47)40-16-13-24-11-14-39-15-12-24/h3-12,14-15,17-20,40H,13,16,21H2,1-2H3,(H,42,45).
What are the key properties of 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide?
6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide has a molecular weight of 745.64 g/mol, XLogP of 7.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-[3-nitro-4-(2-pyridin-4-ylethylamino)phenyl]sulfonylindazole-3-carboxamide is sourced from PubChem (CID 155124921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).