ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine

C30H56N2O7S2 — CID 91304371

IUPACethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine
SMILESCC.CC.CC.CC(COc1ccccc1)CC(C)(C)C(C)ON.COS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C15H25NO2.C9H13NO5S2.3C2H6/c1-12(10-15(3,4)13(2)18-16)11-17-14-8-6-5-7-9-14;1-10(2)16(11,12)8-6-4-5-7-9(8)17(13,14)15-3;3*1-2/h5-9,12-13H,10-11,16H2,1-4H3;4-7H,1-3H3;3*1-2H3
InChIKeyILMDNMOCUKAFLT-UHFFFAOYSA-N
MW620.92 g/mol
LogP6.75
Rot. Bonds11

About ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine

ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine (PubChem CID 91304371) has the molecular formula C30H56N2O7S2 and a molecular weight of 620.92 g/mol. Its IUPAC name is ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine.

Molecular Properties

Compound Nameethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine
PubChem CID91304371
Molecular FormulaC30H56N2O7S2
Molecular Weight620.92 g/mol
Exact Mass620.35
IUPAC Nameethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine
SMILESCC.CC.CC.CC(COc1ccccc1)CC(C)(C)C(C)ON.COS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C15H25NO2.C9H13NO5S2.3C2H6/c1-12(10-15(3,4)13(2)18-16)11-17-14-8-6-5-7-9-14;1-10(2)16(11,12)8-6-4-5-7-9(8)17(13,14)15-3;3*1-2/h5-9,12-13H,10-11,16H2,1-4H3;4-7H,1-3H3;3*1-2H3
InChIKeyILMDNMOCUKAFLT-UHFFFAOYSA-N
XLogP6.75
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine 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

O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine
CID 59956887
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate
CID 59236946
2-amino-4-methyl-5-phenoxy-N-phenylpentanamide
CID 152756408
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
anisole;(4-bromo-2-methylbutoxy)benzene
CID 174371067
N,N-dimethyl-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanesulfonamide
CID 95125733
methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate
CID 59873644
1-(diethylamino)-3-phenoxypropane-2-sulfonic acid
CID 86077340
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
N,N-dimethyl-1,3-diphenoxypropan-2-amine
CID 141461197
ethane;1-phenoxypropan-2-ol
CID 90926921

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine?
The IUPAC name of ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine (CID 91304371) is ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine.
What is the SMILES notation for ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine?
The canonical SMILES for ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine is CC.CC.CC.CC(COc1ccccc1)CC(C)(C)C(C)ON.COS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine?
The InChIKey is ILMDNMOCUKAFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.C9H13NO5S2.3C2H6/c1-12(10-15(3,4)13(2)18-16)11-17-14-8-6-5-7-9-14;1-10(2)16(11,12)8-6-4-5-7-9(8)17(13,14)15-3;3*1-2/h5-9,12-13H,10-11,16H2,1-4H3;4-7H,1-3H3;3*1-2H3.
What are the key properties of ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine?
ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine has a molecular weight of 620.92 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(dimethylsulfamoyl)benzenesulfonate;O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine is sourced from PubChem (CID 91304371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).