2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

C21H31N3O4S — CID 90294167

IUPAC2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C21H31N3O4S/c1-20(2,24(3)29(27,28)17-7-5-4-6-16(17)22)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12,22H2,1-3H3,(H,23,25)
InChIKeyYYXKYTJWGREWSO-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.72
Rot. Bonds5

About 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (PubChem CID 90294167) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
PubChem CID90294167
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C21H31N3O4S/c1-20(2,24(3)29(27,28)17-7-5-4-6-16(17)22)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12,22H2,1-3H3,(H,23,25)
InChIKeyYYXKYTJWGREWSO-UHFFFAOYSA-N
XLogP1.72
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (CID 90294167) is 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is CN(C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The InChIKey is YYXKYTJWGREWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-20(2,24(3)29(27,28)17-7-5-4-6-16(17)22)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12,22H2,1-3H3,(H,23,25).
What are the key properties of 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide has a molecular weight of 421.56 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 90294167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).