bis(N-methylanilino) benzene-1,4-disulfonate

C20H20N2O6S2 — CID 57068366

IUPACbis(N-methylanilino) benzene-1,4-disulfonate
SMILESCN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O6S2/c1-21(17-9-5-3-6-10-17)27-29(23,24)19-13-15-20(16-14-19)30(25,26)28-22(2)18-11-7-4-8-12-18/h3-16H,1-2H3
InChIKeyQJBGUXFDYQZTPD-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.20
Rot. Bonds8

About bis(N-methylanilino) benzene-1,4-disulfonate

bis(N-methylanilino) benzene-1,4-disulfonate (PubChem CID 57068366) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is bis(N-methylanilino) benzene-1,4-disulfonate.

Molecular Properties

Compound Namebis(N-methylanilino) benzene-1,4-disulfonate
PubChem CID57068366
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Namebis(N-methylanilino) benzene-1,4-disulfonate
SMILESCN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O6S2/c1-21(17-9-5-3-6-10-17)27-29(23,24)19-13-15-20(16-14-19)30(25,26)28-22(2)18-11-7-4-8-12-18/h3-16H,1-2H3
InChIKeyQJBGUXFDYQZTPD-UHFFFAOYSA-N
XLogP3.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(N-ethylanilino) benzene-1,4-disulfonate
CID 57221267
(N-butylanilino) benzenesulfonate
CID 175125743
sodium N-methyl-N-phenylsulfamate
CID 23690703
[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
CID 3351197
CID 172832432
CID 172832432
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
[4-[[4-[N-(4-dodecylphenyl)sulfonyloxy-4-[(4-methylphenyl)methyl]anilino]phenyl]methyl]-N-methylanilino] 4-dodecylbenzenesulfonate
CID 158252656
(N-methylanilino) carbamate
CID 175107700
copper;(N-methylanilino) acetate
CID 88782119

Frequently Asked Questions

What is the IUPAC name of bis(N-methylanilino) benzene-1,4-disulfonate?
The IUPAC name of bis(N-methylanilino) benzene-1,4-disulfonate (CID 57068366) is bis(N-methylanilino) benzene-1,4-disulfonate.
What is the SMILES notation for bis(N-methylanilino) benzene-1,4-disulfonate?
The canonical SMILES for bis(N-methylanilino) benzene-1,4-disulfonate is CN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(C)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of bis(N-methylanilino) benzene-1,4-disulfonate?
The InChIKey is QJBGUXFDYQZTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-21(17-9-5-3-6-10-17)27-29(23,24)19-13-15-20(16-14-19)30(25,26)28-22(2)18-11-7-4-8-12-18/h3-16H,1-2H3.
What are the key properties of bis(N-methylanilino) benzene-1,4-disulfonate?
bis(N-methylanilino) benzene-1,4-disulfonate has a molecular weight of 448.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylanilino) benzene-1,4-disulfonate is sourced from PubChem (CID 57068366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).