2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane

C47H69Br2N2O8PS2 — CID 161119395

IUPAC2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane
SMILESCC.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(C=O)(C3)C2.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(CO)(C3)C2.[2H]PC
InChIInChI=1S/C22H30BrNO4S.C22H28BrNO4S.C2H6.CH5P/c2*1-21(2,24-29(27,28)19-6-4-3-5-18(19)23)20(26)9-17-15-7-14-8-16(17)12-22(10-14,11-15)13-25;2*1-2/h3-6,14-17,24-25H,7-13H2,1-2H3;3-6,13-17,24H,7-12H2,1-2H3;1-2H3;2H2,1H3/i;;;2D
InChIKeyUKTDGOKBOJJPPT-QJTMYURBSA-N
MW1046.00 g/mol
LogP9.52
Rot. Bonds14

About 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane

2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane (PubChem CID 161119395) has the molecular formula C47H69Br2N2O8PS2 and a molecular weight of 1046.00 g/mol. Its IUPAC name is 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane.

Molecular Properties

Compound Name2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane
PubChem CID161119395
Molecular FormulaC47H69Br2N2O8PS2
Molecular Weight1046.00 g/mol
Exact Mass1043.27
IUPAC Name2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane
SMILESCC.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(C=O)(C3)C2.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(CO)(C3)C2.[2H]PC
InChIInChI=1S/C22H30BrNO4S.C22H28BrNO4S.C2H6.CH5P/c2*1-21(2,24-29(27,28)19-6-4-3-5-18(19)23)20(26)9-17-15-7-14-8-16(17)12-22(10-14,11-15)13-25;2*1-2/h3-6,14-17,24-25H,7-13H2,1-2H3;3-6,13-17,24H,7-12H2,1-2H3;1-2H3;2H2,1H3/i;;;2D
InChIKeyUKTDGOKBOJJPPT-QJTMYURBSA-N
XLogP9.52
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.00
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane with MolForge

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Related Compounds

4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
CID 157469314
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
CID 157175668
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 148654526
N-(1-adamantylmethyl)-2-bromobenzenesulfonamide
CID 3687690
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 147894696
4-[3-[(2,4-dimethoxyphenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 159625064
4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide
CID 158407105
4-[3-[[4-(difluoromethoxy)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 158714208
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N-(2-hydroxyethyl)adamantane-1-carboxamide
CID 71247006
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 158105932
2-bromo-N-(2-cyclopropylpropan-2-yl)benzenesulfonamide
CID 103697721
N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
CID 158399824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane?
The IUPAC name of 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane (CID 161119395) is 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane.
What is the SMILES notation for 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane?
The canonical SMILES for 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane is CC.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(C=O)(C3)C2.CC(C)(NS(=O)(=O)c1ccccc1Br)C(=O)CC1C2CC3CC1CC(CO)(C3)C2.[2H]PC.
What is the InChIKey of 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane?
The InChIKey is UKTDGOKBOJJPPT-QJTMYURBSA-N. The full InChI is InChI=1S/C22H30BrNO4S.C22H28BrNO4S.C2H6.CH5P/c2*1-21(2,24-29(27,28)19-6-4-3-5-18(19)23)20(26)9-17-15-7-14-8-16(17)12-22(10-14,11-15)13-25;2*1-2/h3-6,14-17,24-25H,7-13H2,1-2H3;3-6,13-17,24H,7-12H2,1-2H3;1-2H3;2H2,1H3/i;;;2D.
What are the key properties of 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane?
2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane has a molecular weight of 1046.00 g/mol, XLogP of 9.52, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(5-formyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;2-bromo-N-[4-[5-(hydroxymethyl)-2-adamantyl]-2-methyl-3-oxobutan-2-yl]benzenesulfonamide;deuterio(methyl)phosphane;ethane is sourced from PubChem (CID 161119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).