chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane

C51H72ClN3O8S2 — CID 159531527

IUPACchloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
SMILESCCl.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.[C-]#[N+]C
InChIInChI=1S/2C24H33NO4S.C2H3N.CH3Cl/c2*1-18(2)16-25(24-10-5-19(3)15-20(24)4)30(26,27)23-8-6-22(7-9-23)29-17-21-11-13-28-14-12-21;1-3-2;1-2/h2*5-10,15,18,21H,11-14,16-17H2,1-4H3;1H3;1H3
InChIKeyMDBDWMBDTHVEMD-UHFFFAOYSA-N
MW954.74 g/mol
LogP11.31
Rot. Bonds16

About chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane

chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane (PubChem CID 159531527) has the molecular formula C51H72ClN3O8S2 and a molecular weight of 954.74 g/mol. Its IUPAC name is chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane.

Molecular Properties

Compound Namechloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
PubChem CID159531527
Molecular FormulaC51H72ClN3O8S2
Molecular Weight954.74 g/mol
Exact Mass953.44
IUPAC Namechloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
SMILESCCl.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.[C-]#[N+]C
InChIInChI=1S/2C24H33NO4S.C2H3N.CH3Cl/c2*1-18(2)16-25(24-10-5-19(3)15-20(24)4)30(26,27)23-8-6-22(7-9-23)29-17-21-11-13-28-14-12-21;1-3-2;1-2/h2*5-10,15,18,21H,11-14,16-17H2,1-4H3;1H3;1H3
InChIKeyMDBDWMBDTHVEMD-UHFFFAOYSA-N
XLogP11.31
TPSA116.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.74
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane 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

N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121421719
N-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)morpholin-4-yl]-N-(2-methylpropyl)benzenesulfonamide;formic acid
CID 157173428
2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
CID 121429334
methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
CID 86731584
3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide
CID 121414626
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
1-ethyl-5-[[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N,N-dimethylpyrazole-3-carboxamide
CID 142448932
4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 137446210
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43891983
3-isocyano-4-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 154608820
N-(5-fluoro-2-methylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427227
N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]indazole-5-sulfonamide
CID 121427187

Frequently Asked Questions

What is the IUPAC name of chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane?
The IUPAC name of chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane (CID 159531527) is chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane.
What is the SMILES notation for chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane?
The canonical SMILES for chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane is CCl.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)c(C)c1.[C-]#[N+]C.
What is the InChIKey of chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane?
The InChIKey is MDBDWMBDTHVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H33NO4S.C2H3N.CH3Cl/c2*1-18(2)16-25(24-10-5-19(3)15-20(24)4)30(26,27)23-8-6-22(7-9-23)29-17-21-11-13-28-14-12-21;1-3-2;1-2/h2*5-10,15,18,21H,11-14,16-17H2,1-4H3;1H3;1H3.
What are the key properties of chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane?
chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane has a molecular weight of 954.74 g/mol, XLogP of 11.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane is sourced from PubChem (CID 159531527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).