N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide

C29H26Br2N3O6PS — CID 99664195

IUPACN-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide
SMILESCc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1
InChIInChI=1S/C29H26Br2N3O6PS/c1-19-9-16-28(39-19)41(40-26-15-10-20(30)17-24(26)31,32-42(37,38)22-13-11-21(12-14-22)34(35)36)18-27-29(2,3)23-7-5-6-8-25(23)33(27)4/h5-18H,1-4H3/b27-18-/t41-/m0/s1
InChIKeyPXZVVROGUUQINO-KREHPSRISA-N
MW735.39 g/mol
LogP8.50
Rot. Bonds7

About N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide

N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide (PubChem CID 99664195) has the molecular formula C29H26Br2N3O6PS and a molecular weight of 735.39 g/mol. Its IUPAC name is N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide
PubChem CID99664195
Molecular FormulaC29H26Br2N3O6PS
Molecular Weight735.39 g/mol
Exact Mass732.96
IUPAC NameN-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide
SMILESCc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1
InChIInChI=1S/C29H26Br2N3O6PS/c1-19-9-16-28(39-19)41(40-26-15-10-20(30)17-24(26)31,32-42(37,38)22-13-11-21(12-14-22)34(35)36)18-27-29(2,3)23-7-5-6-8-25(23)33(27)4/h5-18H,1-4H3/b27-18-/t41-/m0/s1
InChIKeyPXZVVROGUUQINO-KREHPSRISA-N
XLogP8.50
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.39
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide (CID 99664195) is N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide is Cc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1.
What is the InChIKey of N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide?
The InChIKey is PXZVVROGUUQINO-KREHPSRISA-N. The full InChI is InChI=1S/C29H26Br2N3O6PS/c1-19-9-16-28(39-19)41(40-26-15-10-20(30)17-24(26)31,32-42(37,38)22-13-11-21(12-14-22)34(35)36)18-27-29(2,3)23-7-5-6-8-25(23)33(27)4/h5-18H,1-4H3/b27-18-/t41-/m0/s1.
What are the key properties of N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide?
N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide has a molecular weight of 735.39 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dibromophenoxy)-(5-methylfuran-2-yl)-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 99664195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).