4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide

C18H24N2O4S2 — CID 86983221

IUPAC4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-20(14-16-8-6-7-15(2)13-16)26(23,24)18-11-9-17(10-12-18)25(21,22)19(3)4/h6-13H,5,14H2,1-4H3
InChIKeyWYUXNKQGWOFHQD-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.46
Rot. Bonds7

About 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide

4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 86983221) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
PubChem CID86983221
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-20(14-16-8-6-7-15(2)13-16)26(23,24)18-11-9-17(10-12-18)25(21,22)19(3)4/h6-13H,5,14H2,1-4H3
InChIKeyWYUXNKQGWOFHQD-UHFFFAOYSA-N
XLogP2.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide (CID 86983221) is 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide is CCN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is WYUXNKQGWOFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-5-20(14-16-8-6-7-15(2)13-16)26(23,24)18-11-9-17(10-12-18)25(21,22)19(3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide?
4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 396.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 86983221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).