4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

C20H27N3O4S2 — CID 646145

IUPAC4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C20H27N3O4S2/c1-2-22-28(24,25)19-11-13-20(14-12-19)29(26,27)23(18-9-4-3-5-10-18)16-17-8-6-7-15-21-17/h6-8,11-15,18,22H,2-5,9-10,16H2,1H3
InChIKeyAKLBUCREYAAHGO-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.90
Rot. Bonds8

About 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 646145) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID646145
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Name4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C20H27N3O4S2/c1-2-22-28(24,25)19-11-13-20(14-12-19)29(26,27)23(18-9-4-3-5-10-18)16-17-8-6-7-15-21-17/h6-8,11-15,18,22H,2-5,9-10,16H2,1H3
InChIKeyAKLBUCREYAAHGO-UHFFFAOYSA-N
XLogP2.90
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (CID 646145) is 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is CCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1.
What is the InChIKey of 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is AKLBUCREYAAHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-2-22-28(24,25)19-11-13-20(14-12-19)29(26,27)23(18-9-4-3-5-10-18)16-17-8-6-7-15-21-17/h6-8,11-15,18,22H,2-5,9-10,16H2,1H3.
What are the key properties of 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 437.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 646145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).