2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

C20H26ClN3O6S — CID 71246774

IUPAC2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H26ClN3O6S/c1-19(2,23-31(29,30)16-4-3-14(21)7-15(16)24(27)28)18(25)22-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h3-4,7,11-13,17,23,26H,5-6,8-10H2,1-2H3,(H,22,25)
InChIKeyZKMPYWPXNFWAQJ-UHFFFAOYSA-N
MW471.96 g/mol
LogP2.36
Rot. Bonds6

About 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (PubChem CID 71246774) has the molecular formula C20H26ClN3O6S and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
PubChem CID71246774
Molecular FormulaC20H26ClN3O6S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H26ClN3O6S/c1-19(2,23-31(29,30)16-4-3-14(21)7-15(16)24(27)28)18(25)22-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h3-4,7,11-13,17,23,26H,5-6,8-10H2,1-2H3,(H,22,25)
InChIKeyZKMPYWPXNFWAQJ-UHFFFAOYSA-N
XLogP2.36
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 52.36
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 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (CID 71246774) is 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is CC(C)(NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The InChIKey is ZKMPYWPXNFWAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O6S/c1-19(2,23-31(29,30)16-4-3-14(21)7-15(16)24(27)28)18(25)22-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h3-4,7,11-13,17,23,26H,5-6,8-10H2,1-2H3,(H,22,25).
What are the key properties of 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide has a molecular weight of 471.96 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)sulfonylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 71246774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).