2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one

C28H21N3O7S — CID 10482495

IUPAC2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(C(/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H21N3O7S/c32-27(20-11-3-1-4-12-20)28(39(37,38)22-14-5-2-6-15-22)26(23-16-8-10-18-25(23)31(35)36)29-19-21-13-7-9-17-24(21)30(33)34/h1-19,26,28H/b29-19+
InChIKeyRQLNFUFRUIFJSE-VUTHCHCSSA-N
MW543.56 g/mol
LogP5.39
Rot. Bonds10

About 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one

2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one (PubChem CID 10482495) has the molecular formula C28H21N3O7S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one
PubChem CID10482495
Molecular FormulaC28H21N3O7S
Molecular Weight543.56 g/mol
Exact Mass543.11
IUPAC Name2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(C(/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H21N3O7S/c32-27(20-11-3-1-4-12-20)28(39(37,38)22-14-5-2-6-15-22)26(23-16-8-10-18-25(23)31(35)36)29-19-21-13-7-9-17-24(21)30(33)34/h1-19,26,28H/b29-19+
InChIKeyRQLNFUFRUIFJSE-VUTHCHCSSA-N
XLogP5.39
TPSA149.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 102182707
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 92648462
2-[benzenesulfonyl(benzyl)amino]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 2247598
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one (CID 10482495) is 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one is O=C(c1ccccc1)C(C(/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one?
The InChIKey is RQLNFUFRUIFJSE-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H21N3O7S/c32-27(20-11-3-1-4-12-20)28(39(37,38)22-14-5-2-6-15-22)26(23-16-8-10-18-25(23)31(35)36)29-19-21-13-7-9-17-24(21)30(33)34/h1-19,26,28H/b29-19+.
What are the key properties of 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one?
2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one has a molecular weight of 543.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(2-nitrophenyl)-3-[(2-nitrophenyl)methylideneamino]-1-phenylpropan-1-one is sourced from PubChem (CID 10482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).