N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide

C20H27N3O6S — CID 71247049

IUPACN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H27N3O6S/c1-19(2,22-30(28,29)16-5-3-15(4-6-16)23(26)27)18(24)21-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,22,25H,7-11H2,1-2H3,(H,21,24)
InChIKeyAXBFOPJINPSPIA-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.71
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide

N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71247049) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
PubChem CID71247049
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H27N3O6S/c1-19(2,22-30(28,29)16-5-3-15(4-6-16)23(26)27)18(24)21-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,22,25H,7-11H2,1-2H3,(H,21,24)
InChIKeyAXBFOPJINPSPIA-UHFFFAOYSA-N
XLogP1.71
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
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-[(4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide (CID 71247049) is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide is CC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is AXBFOPJINPSPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-19(2,22-30(28,29)16-5-3-15(4-6-16)23(26)27)18(24)21-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,22,25H,7-11H2,1-2H3,(H,21,24).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 437.52 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 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-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).