2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol

C26H22N4O4S2 — CID 20762548

IUPAC2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESO=[N+]([O-])c1cccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22N4O4S2/c31-29(32)19-9-5-7-17(15-19)25(27-21-11-1-3-13-23(21)35)26(28-22-12-2-4-14-24(22)36)18-8-6-10-20(16-18)30(33)34/h1-16,25-28,35-36H
InChIKeyCLKOFWZVJBTKDT-UHFFFAOYSA-N
MW518.62 g/mol
LogP7.09
Rot. Bonds9

About 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol

2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (PubChem CID 20762548) has the molecular formula C26H22N4O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.

Molecular Properties

Compound Name2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
PubChem CID20762548
Molecular FormulaC26H22N4O4S2
Molecular Weight518.62 g/mol
Exact Mass518.11
IUPAC Name2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESO=[N+]([O-])c1cccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H22N4O4S2/c31-29(32)19-9-5-7-17(15-19)25(27-21-11-1-3-13-23(21)35)26(28-22-12-2-4-14-24(22)36)18-8-6-10-20(16-18)30(33)34/h1-16,25-28,35-36H
InChIKeyCLKOFWZVJBTKDT-UHFFFAOYSA-N
XLogP7.09
TPSA110.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
N-[(S)-(3-nitrophenyl)-phenylmethyl]formamide
CID 867448
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
N-(2-bromophenyl)-2-(3-nitrophenyl)propanamide
CID 106592005
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019

Frequently Asked Questions

What is the IUPAC name of 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The IUPAC name of 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (CID 20762548) is 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.
What is the SMILES notation for 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The canonical SMILES for 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is O=[N+]([O-])c1cccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The InChIKey is CLKOFWZVJBTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S2/c31-29(32)19-9-5-7-17(15-19)25(27-21-11-1-3-13-23(21)35)26(28-22-12-2-4-14-24(22)36)18-8-6-10-20(16-18)30(33)34/h1-16,25-28,35-36H.
What are the key properties of 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol has a molecular weight of 518.62 g/mol, XLogP of 7.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,2-bis(3-nitrophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is sourced from PubChem (CID 20762548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).