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

C21H29N3O6S — CID 71246658

IUPACN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H29N3O6S/c1-12-4-5-16(24(27)28)8-17(12)31(29,30)23-20(2,3)19(25)22-18-14-6-13-7-15(18)11-21(26,9-13)10-14/h4-5,8,13-15,18,23,26H,6-7,9-11H2,1-3H3,(H,22,25)
InChIKeyCMBPNGWUMUOIGU-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.02
Rot. Bonds6

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

N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71246658) 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-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
PubChem CID71246658
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H29N3O6S/c1-12-4-5-16(24(27)28)8-17(12)31(29,30)23-20(2,3)19(25)22-18-14-6-13-7-15(18)11-21(26,9-13)10-14/h4-5,8,13-15,18,23,26H,6-7,9-11H2,1-3H3,(H,22,25)
InChIKeyCMBPNGWUMUOIGU-UHFFFAOYSA-N
XLogP2.02
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.02
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide (CID 71246658) is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is CMBPNGWUMUOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-12-4-5-16(24(27)28)8-17(12)31(29,30)23-20(2,3)19(25)22-18-14-6-13-7-15(18)11-21(26,9-13)10-14/h4-5,8,13-15,18,23,26H,6-7,9-11H2,1-3H3,(H,22,25).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 451.55 g/mol, XLogP of 2.02, 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-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71246658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).