sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide

C26H35N2NaO5S — CID 146061418

IUPACsodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESCOc1ccc(CN(CC2CCC(C(=O)N[O-])CC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.[Na+]
InChIInChI=1S/C26H35N2O5S.Na/c1-26(2,3)22-11-15-24(16-12-22)34(31,32)28(18-20-7-13-23(33-4)14-8-20)17-19-5-9-21(10-6-19)25(29)27-30;/h7-8,11-16,19,21H,5-6,9-10,17-18H2,1-4H3,(H-,27,29,30);/q-1;+1
InChIKeyBPIHZCDCOQYBOV-UHFFFAOYSA-N
MW510.63 g/mol
LogP1.61
Rot. Bonds8

About sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide

sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide (PubChem CID 146061418) has the molecular formula C26H35N2NaO5S and a molecular weight of 510.63 g/mol. Its IUPAC name is sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide.

Molecular Properties

Compound Namesodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
PubChem CID146061418
Molecular FormulaC26H35N2NaO5S
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Namesodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESCOc1ccc(CN(CC2CCC(C(=O)N[O-])CC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.[Na+]
InChIInChI=1S/C26H35N2O5S.Na/c1-26(2,3)22-11-15-24(16-12-22)34(31,32)28(18-20-7-13-23(33-4)14-8-20)17-19-5-9-21(10-6-19)25(29)27-30;/h7-8,11-16,19,21H,5-6,9-10,17-18H2,1-4H3,(H-,27,29,30);/q-1;+1
InChIKeyBPIHZCDCOQYBOV-UHFFFAOYSA-N
XLogP1.61
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061416
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 146061420
2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694
sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146071514
4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967405
4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 162671390
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The IUPAC name of sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide (CID 146061418) is sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide.
What is the SMILES notation for sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The canonical SMILES for sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide is COc1ccc(CN(CC2CCC(C(=O)N[O-])CC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The InChIKey is BPIHZCDCOQYBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2O5S.Na/c1-26(2,3)22-11-15-24(16-12-22)34(31,32)28(18-20-7-13-23(33-4)14-8-20)17-19-5-9-21(10-6-19)25(29)27-30;/h7-8,11-16,19,21H,5-6,9-10,17-18H2,1-4H3,(H-,27,29,30);/q-1;+1.
What are the key properties of sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide is sourced from PubChem (CID 146061418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).