4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide

C25H33N2O4S- — CID 20967405

IUPAC4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)N[O-])CC2)c(C)c1
InChIInChI=1S/C25H33N2O4S/c1-17-13-19(3)24(20(4)14-17)32(30,31)27(16-23-8-6-5-7-18(23)2)15-21-9-11-22(12-10-21)25(28)26-29/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H-,26,28,29)/q-1
InChIKeyOMRBAUOOHKRERH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.53
Rot. Bonds7

About 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide

4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide (PubChem CID 20967405) has the molecular formula C25H33N2O4S- and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
PubChem CID20967405
Molecular FormulaC25H33N2O4S-
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)N[O-])CC2)c(C)c1
InChIInChI=1S/C25H33N2O4S/c1-17-13-19(3)24(20(4)14-17)32(30,31)27(16-23-8-6-5-7-18(23)2)15-21-9-11-22(12-10-21)25(28)26-29/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H-,26,28,29)/q-1
InChIKeyOMRBAUOOHKRERH-UHFFFAOYSA-N
XLogP4.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146071514
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 4547693
2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
CID 123973171
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 5116611
N-[3-[3-[3-[3-[cyclopropylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]-N'-hydroxyhexanediamide
CID 11586216
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
CID 42817570

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The IUPAC name of 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide (CID 20967405) is 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)N[O-])CC2)c(C)c1.
What is the InChIKey of 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The InChIKey is OMRBAUOOHKRERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O4S/c1-17-13-19(3)24(20(4)14-17)32(30,31)27(16-23-8-6-5-7-18(23)2)15-21-9-11-22(12-10-21)25(28)26-29/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H-,26,28,29)/q-1.
What are the key properties of 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide is sourced from PubChem (CID 20967405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).