N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide

C28H28F2N6O5S — CID 172741555

IUPACN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1[N+](=O)[O-]
InChIInChI=1S/C28H28F2N6O5S/c1-33(12-13-34-10-3-2-4-11-34)26-7-5-6-24(27(26)36(38)39)28(37)32-35-25-9-8-22(14-19(25)18-31-35)42(40,41)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13H2,1H3,(H,32,37)
InChIKeyJDYLDYXJVPMNTR-UHFFFAOYSA-N
MW598.63 g/mol
LogP4.36
Rot. Bonds9

About N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide

N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide (PubChem CID 172741555) has the molecular formula C28H28F2N6O5S and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
PubChem CID172741555
Molecular FormulaC28H28F2N6O5S
Molecular Weight598.63 g/mol
Exact Mass598.18
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1[N+](=O)[O-]
InChIInChI=1S/C28H28F2N6O5S/c1-33(12-13-34-10-3-2-4-11-34)26-7-5-6-24(27(26)36(38)39)28(37)32-35-25-9-8-22(14-19(25)18-31-35)42(40,41)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13H2,1H3,(H,32,37)
InChIKeyJDYLDYXJVPMNTR-UHFFFAOYSA-N
XLogP4.36
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide (CID 172741555) is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide is CN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1[N+](=O)[O-].
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide?
The InChIKey is JDYLDYXJVPMNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5S/c1-33(12-13-34-10-3-2-4-11-34)26-7-5-6-24(27(26)36(38)39)28(37)32-35-25-9-8-22(14-19(25)18-31-35)42(40,41)23-16-20(29)15-21(30)17-23/h5-9,14-18H,2-4,10-13H2,1H3,(H,32,37).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide?
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide has a molecular weight of 598.63 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide is sourced from PubChem (CID 172741555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).