2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

C22H31ClN2O4S — CID 71246442

IUPAC2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(C)C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H31ClN2O4S/c1-13-17(23)6-5-7-18(13)30(28,29)25(4)21(2,3)20(26)24-19-15-8-14-9-16(19)12-22(27,10-14)11-15/h5-7,14-16,19,27H,8-12H2,1-4H3,(H,24,26)
InChIKeyAEQHZBNQOXGTNX-UHFFFAOYSA-N
MW455.02 g/mol
LogP3.10
Rot. Bonds5

About 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (PubChem CID 71246442) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
PubChem CID71246442
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC Name2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(C)C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H31ClN2O4S/c1-13-17(23)6-5-7-18(13)30(28,29)25(4)21(2,3)20(26)24-19-15-8-14-9-16(19)12-22(27,10-14)11-15/h5-7,14-16,19,27H,8-12H2,1-4H3,(H,24,26)
InChIKeyAEQHZBNQOXGTNX-UHFFFAOYSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (CID 71246442) is 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is Cc1c(Cl)cccc1S(=O)(=O)N(C)C(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The InChIKey is AEQHZBNQOXGTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S/c1-13-17(23)6-5-7-18(13)30(28,29)25(4)21(2,3)20(26)24-19-15-8-14-9-16(19)12-22(27,10-14)11-15/h5-7,14-16,19,27H,8-12H2,1-4H3,(H,24,26).
What are the key properties of 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide has a molecular weight of 455.02 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 71246442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).