1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C23H26N2O5S3 — CID 3189957

IUPAC1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C23H26N2O5S3/c26-32(27,24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,14,16-18H2
InChIKeyHMEWPOCHKKMBRE-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.60
Rot. Bonds10

About 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3189957) has the molecular formula C23H26N2O5S3 and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3189957
Molecular FormulaC23H26N2O5S3
Molecular Weight506.67 g/mol
Exact Mass506.10
IUPAC Name1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C23H26N2O5S3/c26-32(27,24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,14,16-18H2
InChIKeyHMEWPOCHKKMBRE-UHFFFAOYSA-N
XLogP3.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 3189957) is 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is HMEWPOCHKKMBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S3/c26-32(27,24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,14,16-18H2.
What are the key properties of 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 506.67 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).