N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide

C22H31N3O5S — CID 90294219

IUPACN-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide
SMILESCC(c1ccccc1[N+](=O)[O-])S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31N3O5S/c1-13(18-6-4-5-7-19(18)25(27)28)31(29,30)24-22(2,3)21(26)23-20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20,24H,8-12H2,1-3H3,(H,23,26)
InChIKeyTVILVRALGUULGJ-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.29
Rot. Bonds7

About N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide

N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide (PubChem CID 90294219) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide
PubChem CID90294219
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide
SMILESCC(c1ccccc1[N+](=O)[O-])S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31N3O5S/c1-13(18-6-4-5-7-19(18)25(27)28)31(29,30)24-22(2,3)21(26)23-20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20,24H,8-12H2,1-3H3,(H,23,26)
InChIKeyTVILVRALGUULGJ-UHFFFAOYSA-N
XLogP3.29
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

N-(2-adamantyl)-2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanamide
CID 71246706
N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 71246911
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 158105932
N-(2-adamantyl)-2-methyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 71246516
N,N'-bis(2-adamantyl)-2,2-dimethylpropanediamide
CID 8990556
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522181
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide (CID 90294219) is N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide is CC(c1ccccc1[N+](=O)[O-])S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide?
The InChIKey is TVILVRALGUULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-13(18-6-4-5-7-19(18)25(27)28)31(29,30)24-22(2,3)21(26)23-20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20,24H,8-12H2,1-3H3,(H,23,26).
What are the key properties of N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide?
N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide has a molecular weight of 449.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-methyl-2-[1-(2-nitrophenyl)ethylsulfonylamino]propanamide is sourced from PubChem (CID 90294219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).