4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide

C24H31N3O6S — CID 148845023

IUPAC4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCCC1)C(C3)C2
InChIInChI=1S/C24H31N3O6S/c25-22(29)23-12-15-9-16(13-23)18(17(10-15)14-23)11-21(28)24(7-3-4-8-24)26-34(32,33)20-6-2-1-5-19(20)27(30)31/h1-2,5-6,15-18,26H,3-4,7-14H2,(H2,25,29)
InChIKeyOWHGLZFZYFQRLI-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.07
Rot. Bonds8

About 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide

4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 148845023) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID148845023
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCCC1)C(C3)C2
InChIInChI=1S/C24H31N3O6S/c25-22(29)23-12-15-9-16(13-23)18(17(10-15)14-23)11-21(28)24(7-3-4-8-24)26-34(32,33)20-6-2-1-5-19(20)27(30)31/h1-2,5-6,15-18,26H,3-4,7-14H2,(H2,25,29)
InChIKeyOWHGLZFZYFQRLI-UHFFFAOYSA-N
XLogP3.07
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.07
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 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide (CID 148845023) is 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(CC(=O)C1(NS(=O)(=O)c4ccccc4[N+](=O)[O-])CCCC1)C(C3)C2.
What is the InChIKey of 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is OWHGLZFZYFQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c25-22(29)23-12-15-9-16(13-23)18(17(10-15)14-23)11-21(28)24(7-3-4-8-24)26-34(32,33)20-6-2-1-5-19(20)27(30)31/h1-2,5-6,15-18,26H,3-4,7-14H2,(H2,25,29).
What are the key properties of 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide?
4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 148845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).