N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide

C36H26N4O5S — CID 169090035

IUPACN-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1C1=CC2(C(=NS(=O)(=O)c3ccccc3)O1)C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C36H26N4O5S/c41-40(42)31-24-14-13-23-30(31)32-25-36(35(45-32)38-46(43,44)29-21-11-4-12-22-29)33(26-15-5-1-6-16-26)34(27-17-7-2-8-18-27)37-39(36)28-19-9-3-10-20-28/h1-25,33H
InChIKeyLTRHQMHDJSHDSA-UHFFFAOYSA-N
MW626.69 g/mol
LogP7.20
Rot. Bonds7

About N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide

N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide (PubChem CID 169090035) has the molecular formula C36H26N4O5S and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
PubChem CID169090035
Molecular FormulaC36H26N4O5S
Molecular Weight626.69 g/mol
Exact Mass626.16
IUPAC NameN-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1C1=CC2(C(=NS(=O)(=O)c3ccccc3)O1)C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C36H26N4O5S/c41-40(42)31-24-14-13-23-30(31)32-25-36(35(45-32)38-46(43,44)29-21-11-4-12-22-29)33(26-15-5-1-6-16-26)34(27-17-7-2-8-18-27)37-39(36)28-19-9-3-10-20-28/h1-25,33H
InChIKeyLTRHQMHDJSHDSA-UHFFFAOYSA-N
XLogP7.20
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?
The IUPAC name of N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide (CID 169090035) is N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?
The canonical SMILES for N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide is O=[N+]([O-])c1ccccc1C1=CC2(C(=NS(=O)(=O)c3ccccc3)O1)C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?
The InChIKey is LTRHQMHDJSHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O5S/c41-40(42)31-24-14-13-23-30(31)32-25-36(35(45-32)38-46(43,44)29-21-11-4-12-22-29)33(26-15-5-1-6-16-26)34(27-17-7-2-8-18-27)37-39(36)28-19-9-3-10-20-28/h1-25,33H.
What are the key properties of N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide?
N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide has a molecular weight of 626.69 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-nitrophenyl)-1,3,4-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide is sourced from PubChem (CID 169090035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).