N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide

C21H24N4O6S — CID 68999701

IUPACN-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)Oc1ccc(/C=C/c2n[nH]c3ccccc23)c([N+](=O)[O-])c1OC
InChIInChI=1S/C21H24N4O6S/c1-4-13-32(28,29)24-14(2)31-19-12-10-15(20(25(26)27)21(19)30-3)9-11-18-16-7-5-6-8-17(16)22-23-18/h5-12,14,24H,4,13H2,1-3H3,(H,22,23)/b11-9+
InChIKeyKIGXLZXPJQEXNZ-PKNBQFBNSA-N
MW460.51 g/mol
LogP3.70
Rot. Bonds10

About N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide

N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide (PubChem CID 68999701) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide
PubChem CID68999701
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)Oc1ccc(/C=C/c2n[nH]c3ccccc23)c([N+](=O)[O-])c1OC
InChIInChI=1S/C21H24N4O6S/c1-4-13-32(28,29)24-14(2)31-19-12-10-15(20(25(26)27)21(19)30-3)9-11-18-16-7-5-6-8-17(16)22-23-18/h5-12,14,24H,4,13H2,1-3H3,(H,22,23)/b11-9+
InChIKeyKIGXLZXPJQEXNZ-PKNBQFBNSA-N
XLogP3.70
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide (CID 68999701) is N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NC(C)Oc1ccc(/C=C/c2n[nH]c3ccccc23)c([N+](=O)[O-])c1OC.
What is the InChIKey of N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide?
The InChIKey is KIGXLZXPJQEXNZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-4-13-32(28,29)24-14(2)31-19-12-10-15(20(25(26)27)21(19)30-3)9-11-18-16-7-5-6-8-17(16)22-23-18/h5-12,14,24H,4,13H2,1-3H3,(H,22,23)/b11-9+.
What are the key properties of N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide?
N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide has a molecular weight of 460.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 68999701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).