4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide

C20H21ClN2O5S2 — CID 648196

IUPAC4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5S2/c1-22(2)29(24,25)18-9-11-19(12-10-18)30(26,27)23(15-17-7-5-13-28-17)14-16-6-3-4-8-20(16)21/h3-13H,14-15H2,1-2H3
InChIKeyCQGWHKIAJBIYLQ-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.57
Rot. Bonds8

About 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide

4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 648196) has the molecular formula C20H21ClN2O5S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide
PubChem CID648196
Molecular FormulaC20H21ClN2O5S2
Molecular Weight468.98 g/mol
Exact Mass468.06
IUPAC Name4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5S2/c1-22(2)29(24,25)18-9-11-19(12-10-18)30(26,27)23(15-17-7-5-13-28-17)14-16-6-3-4-8-20(16)21/h3-13H,14-15H2,1-2H3
InChIKeyCQGWHKIAJBIYLQ-UHFFFAOYSA-N
XLogP3.57
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide (CID 648196) is 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is CQGWHKIAJBIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S2/c1-22(2)29(24,25)18-9-11-19(12-10-18)30(26,27)23(15-17-7-5-13-28-17)14-16-6-3-4-8-20(16)21/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 468.98 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).