N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide

C21H29N3O6S — CID 71246434

IUPACN-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6S/c1-20(2,23(3)31(29,30)17-7-5-4-6-16(17)24(27)28)19(25)22-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25)
InChIKeyNJVCZBIPKVXUSP-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.05
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide

N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71246434) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide
PubChem CID71246434
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6S/c1-20(2,23(3)31(29,30)17-7-5-4-6-16(17)24(27)28)19(25)22-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25)
InChIKeyNJVCZBIPKVXUSP-UHFFFAOYSA-N
XLogP2.05
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide (CID 71246434) is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide is CN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is NJVCZBIPKVXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-20(2,23(3)31(29,30)17-7-5-4-6-16(17)24(27)28)19(25)22-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide?
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 451.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71246434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).