N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide

C20H27N3O5S — CID 71246728

IUPACN-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H27N3O5S/c1-20(2,22-29(27,28)17-6-4-3-5-16(17)23(25)26)19(24)21-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,22H,7-11H2,1-2H3,(H,21,24)
InChIKeyOGAIZRIOYLXFDJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.59
Rot. Bonds6

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

N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71246728) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
PubChem CID71246728
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H27N3O5S/c1-20(2,22-29(27,28)17-6-4-3-5-16(17)23(25)26)19(24)21-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,22H,7-11H2,1-2H3,(H,21,24)
InChIKeyOGAIZRIOYLXFDJ-UHFFFAOYSA-N
XLogP2.59
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.59
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-[3-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 25162823
N-[3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 25162516
N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 25163369
2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2856680
4-[[2-Methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 90294153
N-(2-adamantyl)-2-nitrobenzenesulfonamide
CID 808025
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351216
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55464139
N~2~-[(2-nitrophenyl)sulfonyl]-N~2~-phenyl-N~1~-(2-phenylethyl)glycinamide
CID 2252348
N~1~-(1-isopropyl-2-methylpropyl)-N~2~-[(2-nitrophenyl)sulfonyl]-N~2~-phenylglycinamide
CID 2899527
N~1~-(tert-butyl)-N~2~-[(2-nitrophenyl)sulfonyl]valinamide
CID 3422773
N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide
CID 11774453

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide (CID 71246728) is N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide is CC(C)(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is OGAIZRIOYLXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-20(2,22-29(27,28)17-6-4-3-5-16(17)23(25)26)19(24)21-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,22H,7-11H2,1-2H3,(H,21,24).
What are the key properties of N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
N-(2-adamantyl)-2-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 421.52 g/mol, XLogP of 2.59, 6 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-[(2-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71246728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).