N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C22H30N2O3S2 — CID 71500443

IUPACN-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(NC2(C)CCC(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N2O3S2/c1-17-5-9-20(10-6-17)28(25,23-22(4)15-13-19(3)14-16-22)24-29(26,27)21-11-7-18(2)8-12-21/h5-12,19H,13-16H2,1-4H3,(H,23,24,25)
InChIKeyJCYQKVVNSWWJGO-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.99
Rot. Bonds5

About N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 71500443) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID71500443
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC NameN-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(NC2(C)CCC(C)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N2O3S2/c1-17-5-9-20(10-6-17)28(25,23-22(4)15-13-19(3)14-16-22)24-29(26,27)21-11-7-18(2)8-12-21/h5-12,19H,13-16H2,1-4H3,(H,23,24,25)
InChIKeyJCYQKVVNSWWJGO-UHFFFAOYSA-N
XLogP4.99
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 71500443) is N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(NC2(C)CCC(C)CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is JCYQKVVNSWWJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-17-5-9-20(10-6-17)28(25,23-22(4)15-13-19(3)14-16-22)24-29(26,27)21-11-7-18(2)8-12-21/h5-12,19H,13-16H2,1-4H3,(H,23,24,25).
What are the key properties of N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 434.63 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1,4-dimethylcyclohexyl)amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71500443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).