(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide

C23H31ClN2O4S — CID 71473430

IUPAC(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H31ClN2O4S/c1-14-18(24)5-3-6-19(14)31(29,30)26-8-4-7-22(26,2)21(27)25-20-16-9-15-10-17(20)13-23(28,11-15)12-16/h3,5-6,15-17,20,28H,4,7-13H2,1-2H3,(H,25,27)/t15?,16-,17+,20?,22-,23?/m0/s1
InChIKeyIDOZZJFHEYUHMV-NGSCZXDSSA-N
MW467.03 g/mol
LogP3.25
Rot. Bonds4

About (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide

(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 71473430) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID71473430
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H31ClN2O4S/c1-14-18(24)5-3-6-19(14)31(29,30)26-8-4-7-22(26,2)21(27)25-20-16-9-15-10-17(20)13-23(28,11-15)12-16/h3,5-6,15-17,20,28H,4,7-13H2,1-2H3,(H,25,27)/t15?,16-,17+,20?,22-,23?/m0/s1
InChIKeyIDOZZJFHEYUHMV-NGSCZXDSSA-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

(2R)-N-(5-hydroxy-2-adamantyl)-2-methyl-1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxamide
CID 71532441
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
CID 90643789
(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
CID 71532687
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 71246442
4-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 90294151
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]adamantane-1-carboxamide
CID 70266745
(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
CID 71532689
3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide
CID 142710664
N-(5-hydroxy-2-adamantyl)-1-pyridin-2-ylsulfonylpiperidine-4-carboxamide
CID 24955047
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 71064735

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide (CID 71473430) is (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is IDOZZJFHEYUHMV-NGSCZXDSSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-14-18(24)5-3-6-19(14)31(29,30)26-8-4-7-22(26,2)21(27)25-20-16-9-15-10-17(20)13-23(28,11-15)12-16/h3,5-6,15-17,20,28H,4,7-13H2,1-2H3,(H,25,27)/t15?,16-,17+,20?,22-,23?/m0/s1.
What are the key properties of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide?
(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-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 (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71473430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).