2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone

C22H28ClNO3S — CID 58324676

IUPAC2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClNO3S/c23-18-3-5-19(6-4-18)28(26,27)24-7-1-2-21(24)22(25)13-20-16-9-14-8-15(11-16)12-17(20)10-14/h3-6,14-17,20-21H,1-2,7-13H2/t14?,15?,16?,17?,20?,21-/m1/s1
InChIKeyVWPZCMSYZIEUOG-OHKFDYCWSA-N
MW421.99 g/mol
LogP4.52
Rot. Bonds5

About 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone

2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone (PubChem CID 58324676) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone
PubChem CID58324676
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Name2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClNO3S/c23-18-3-5-19(6-4-18)28(26,27)24-7-1-2-21(24)22(25)13-20-16-9-14-8-15(11-16)12-17(20)10-14/h3-6,14-17,20-21H,1-2,7-13H2/t14?,15?,16?,17?,20?,21-/m1/s1
InChIKeyVWPZCMSYZIEUOG-OHKFDYCWSA-N
XLogP4.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-adamantyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 7405439
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(2S)-1-(4-chlorophenyl)sulfonyl-N-cyclopropylpiperidine-2-carboxamide
CID 92887706
(2R)-1-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1084870

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The IUPAC name of 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone (CID 58324676) is 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone is O=C(CC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The InChIKey is VWPZCMSYZIEUOG-OHKFDYCWSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c23-18-3-5-19(6-4-18)28(26,27)24-7-1-2-21(24)22(25)13-20-16-9-14-8-15(11-16)12-17(20)10-14/h3-6,14-17,20-21H,1-2,7-13H2/t14?,15?,16?,17?,20?,21-/m1/s1.
What are the key properties of 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone has a molecular weight of 421.99 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58324676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).