N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide

C20H26N2O6S — CID 17138440

IUPACN-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-20(2)27-18(23)17(19(24)28-20)13-21-14-9-11-16(12-10-14)29(25,26)22(3)15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3
InChIKeyIAOKZSIIBBPRTM-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.77
Rot. Bonds5

About N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide

N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide (PubChem CID 17138440) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide
PubChem CID17138440
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC NameN-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-20(2)27-18(23)17(19(24)28-20)13-21-14-9-11-16(12-10-14)29(25,26)22(3)15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3
InChIKeyIAOKZSIIBBPRTM-UHFFFAOYSA-N
XLogP2.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539788
2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539829
4-bromo-N-cyclopentyl-N-methylbenzenesulfonamide
CID 28632510
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]cyclopropanecarboxamide
CID 4924186
4-bromo-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650716
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2,2-diphenylacetamide
CID 4777920
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528
4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide
CID 11580929
N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2142659

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide (CID 17138440) is N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is IAOKZSIIBBPRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-20(2)27-18(23)17(19(24)28-20)13-21-14-9-11-16(12-10-14)29(25,26)22(3)15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3.
What are the key properties of N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide?
N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 422.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 17138440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).