4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide

C19H25N3O4S2 — CID 7390356

IUPAC4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-15-4-2-3-5-19(15)22-28(25,26)18-8-6-17(7-9-18)27(23,24)21-14-16-10-12-20-13-11-16/h6-13,15,19,21-22H,2-5,14H2,1H3/t15-,19-/m1/s1
InChIKeyVPEXBQDMDLLQHD-DNVCBOLYSA-N
MW423.56 g/mol
LogP2.42
Rot. Bonds7

About 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide

4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 7390356) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
PubChem CID7390356
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-15-4-2-3-5-19(15)22-28(25,26)18-8-6-17(7-9-18)27(23,24)21-14-16-10-12-20-13-11-16/h6-13,15,19,21-22H,2-5,14H2,1H3/t15-,19-/m1/s1
InChIKeyVPEXBQDMDLLQHD-DNVCBOLYSA-N
XLogP2.42
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-fluoro-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 801295
4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
CID 114958130
1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
CID 644660
4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 97150016
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 15997384
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
6-amino-N-(2-methylcyclopentyl)pyridine-3-sulfonamide
CID 63279308
N-(2-methylcyclohexyl)-6-(propylamino)pyridine-3-sulfonamide
CID 62144356
4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
CID 3769450
N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 35764559
3,4-diethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 50876225

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide (CID 7390356) is 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide is C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1.
What is the InChIKey of 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is VPEXBQDMDLLQHD-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-15-4-2-3-5-19(15)22-28(25,26)18-8-6-17(7-9-18)27(23,24)21-14-16-10-12-20-13-11-16/h6-13,15,19,21-22H,2-5,14H2,1H3/t15-,19-/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 423.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 7390356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).