4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

C21H21ClN4O4S — CID 93071672

IUPAC4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H21ClN4O4S/c1-14-4-6-15(7-5-14)20-24-21(30-25-20)18-3-2-12-26(18)19(27)13-23-31(28,29)17-10-8-16(22)9-11-17/h4-11,18,23H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyHHMVPGCQVFEUNG-SFHVURJKSA-N
MW460.94 g/mol
LogP3.34
Rot. Bonds6

About 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 93071672) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID93071672
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H21ClN4O4S/c1-14-4-6-15(7-5-14)20-24-21(30-25-20)18-3-2-12-26(18)19(27)13-23-31(28,29)17-10-8-16(22)9-11-17/h4-11,18,23H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyHHMVPGCQVFEUNG-SFHVURJKSA-N
XLogP3.34
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 53011918
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 42765290
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 4537441
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 93071671
(2S)-N-(2,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7347789
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 4310348
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 93071672) is 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(-c2noc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is HHMVPGCQVFEUNG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-14-4-6-15(7-5-14)20-24-21(30-25-20)18-3-2-12-26(18)19(27)13-23-31(28,29)17-10-8-16(22)9-11-17/h4-11,18,23H,2-3,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 460.94 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 93071672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).