4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide

C23H25ClN2O6S2 — CID 1176314

IUPAC4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H25ClN2O6S2/c1-31-22-12-5-17(15-23(22)32-2)13-14-26(16-18-3-6-19(24)7-4-18)34(29,30)21-10-8-20(9-11-21)33(25,27)28/h3-12,15H,13-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyURDVDKMYTJHRPJ-UHFFFAOYSA-N
MW525.05 g/mol
LogP3.44
Rot. Bonds10

About 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide

4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide (PubChem CID 1176314) has the molecular formula C23H25ClN2O6S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
PubChem CID1176314
Molecular FormulaC23H25ClN2O6S2
Molecular Weight525.05 g/mol
Exact Mass524.08
IUPAC Name4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H25ClN2O6S2/c1-31-22-12-5-17(15-23(22)32-2)13-14-26(16-18-3-6-19(24)7-4-18)34(29,30)21-10-8-20(9-11-21)33(25,27)28/h3-12,15H,13-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyURDVDKMYTJHRPJ-UHFFFAOYSA-N
XLogP3.44
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide (CID 1176314) is 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide is COc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The InChIKey is URDVDKMYTJHRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O6S2/c1-31-22-12-5-17(15-23(22)32-2)13-14-26(16-18-3-6-19(24)7-4-18)34(29,30)21-10-8-20(9-11-21)33(25,27)28/h3-12,15H,13-14,16H2,1-2H3,(H2,25,27,28).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide?
4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide has a molecular weight of 525.05 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).