(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide

C23H33N3O4S — CID 71532687

IUPAC(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
SMILESC[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCCN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C23H33N3O4S/c1-22(8-2-3-9-26(22)31(29,30)19-6-4-18(24)5-7-19)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h4-7,15-17,20,28H,2-3,8-14,24H2,1H3,(H,25,27)/t15?,16?,17?,20?,22-,23?/m1/s1
InChIKeySWPNNNOBUFLIRX-KBGWVZEBSA-N
MW447.60 g/mol
LogP2.26
Rot. Bonds4

About (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide

(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide (PubChem CID 71532687) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
PubChem CID71532687
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
SMILESC[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCCN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C23H33N3O4S/c1-22(8-2-3-9-26(22)31(29,30)19-6-4-18(24)5-7-19)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h4-7,15-17,20,28H,2-3,8-14,24H2,1H3,(H,25,27)/t15?,16?,17?,20?,22-,23?/m1/s1
InChIKeySWPNNNOBUFLIRX-KBGWVZEBSA-N
XLogP2.26
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.26
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 (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide (CID 71532687) is (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide is C[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCCN1S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide?
The InChIKey is SWPNNNOBUFLIRX-KBGWVZEBSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-22(8-2-3-9-26(22)31(29,30)19-6-4-18(24)5-7-19)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h4-7,15-17,20,28H,2-3,8-14,24H2,1H3,(H,25,27)/t15?,16?,17?,20?,22-,23?/m1/s1.
What are the key properties of (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide?
(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide is sourced from PubChem (CID 71532687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).