N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide

C22H30N2O5S — CID 158105932

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30N2O5S/c1-22(2,23-30(28,29)13-16-5-3-4-6-20(16)24(26)27)21(25)12-19-17-8-14-7-15(10-17)11-18(19)9-14/h3-6,14-15,17-19,23H,7-13H2,1-2H3
InChIKeyZCLSHFHLMSUPJB-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.82
Rot. Bonds8

About N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 158105932) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID158105932
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30N2O5S/c1-22(2,23-30(28,29)13-16-5-3-4-6-20(16)24(26)27)21(25)12-19-17-8-14-7-15(10-17)11-18(19)9-14/h3-6,14-15,17-19,23H,7-13H2,1-2H3
InChIKeyZCLSHFHLMSUPJB-UHFFFAOYSA-N
XLogP3.82
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
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-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide
CID 90294219
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide (CID 158105932) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide is CC(C)(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is ZCLSHFHLMSUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-22(2,23-30(28,29)13-16-5-3-4-6-20(16)24(26)27)21(25)12-19-17-8-14-7-15(10-17)11-18(19)9-14/h3-6,14-15,17-19,23H,7-13H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 158105932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).