(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide

C23H31ClN2O4S — CID 90643789

IUPAC(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H31ClN2O4S/c1-14-18(24)5-4-7-20(14)31(29,30)26-8-3-2-6-19(26)22(27)25-21-16-9-15-10-17(21)13-23(28,11-15)12-16/h4-5,7,15-17,19,21,28H,2-3,6,8-13H2,1H3,(H,25,27)/t15?,16?,17?,19-,21?,23?/m1/s1
InChIKeyQOTYKOONJNXZFD-AWKXOWTNSA-N
MW467.03 g/mol
LogP3.25
Rot. Bonds4

About (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide

(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide (PubChem CID 90643789) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
PubChem CID90643789
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H31ClN2O4S/c1-14-18(24)5-4-7-20(14)31(29,30)26-8-3-2-6-19(26)22(27)25-21-16-9-15-10-17(21)13-23(28,11-15)12-16/h4-5,7,15-17,19,21,28H,2-3,6,8-13H2,1H3,(H,25,27)/t15?,16?,17?,19-,21?,23?/m1/s1
InChIKeyQOTYKOONJNXZFD-AWKXOWTNSA-N
XLogP3.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide
CID 71473430
1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
CID 16730452
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 53324718
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
N-(5-hydroxy-2-adamantyl)-1-pyridin-2-ylsulfonylpiperidine-4-carboxamide
CID 24955047
N-[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]acetamide
CID 70730171
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]adamantane-1-carboxamide
CID 70266745
4-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]morpholine-3-carboxamide
CID 16730453
1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 71064735
3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
CID 53317318

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide (CID 90643789) is (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide?
The InChIKey is QOTYKOONJNXZFD-AWKXOWTNSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-14-18(24)5-4-7-20(14)31(29,30)26-8-3-2-6-19(26)22(27)25-21-16-9-15-10-17(21)13-23(28,11-15)12-16/h4-5,7,15-17,19,21,28H,2-3,6,8-13H2,1H3,(H,25,27)/t15?,16?,17?,19-,21?,23?/m1/s1.
What are the key properties of (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide?
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide has a molecular weight of 467.03 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide is sourced from PubChem (CID 90643789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).