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

C25H33N2NaO4S — CID 146071514

IUPACsodium 4-[[(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.[Na+]
InChIInChI=1S/C25H33N2O4S.Na/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;+1
InChIKeyKBNYYFMIPNPPOY-UHFFFAOYSA-N
MW480.61 g/mol
LogP1.54
Rot. Bonds7

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

sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide (PubChem CID 146071514) has the molecular formula C25H33N2NaO4S and a molecular weight of 480.61 g/mol. Its IUPAC name is sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide.

Molecular Properties

Compound Namesodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
PubChem CID146071514
Molecular FormulaC25H33N2NaO4S
Molecular Weight480.61 g/mol
Exact Mass480.21
IUPAC Namesodium 4-[[(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.[Na+]
InChIInChI=1S/C25H33N2O4S.Na/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;+1
InChIKeyKBNYYFMIPNPPOY-UHFFFAOYSA-N
XLogP1.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.54
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

4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967405
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
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
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-[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 sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The IUPAC name of sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide (CID 146071514) is sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide.
What is the SMILES notation for sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
The InChIKey is KBNYYFMIPNPPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O4S.Na/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;+1.
What are the key properties of sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide?
sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide is sourced from PubChem (CID 146071514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).