(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C24H30N4O5S — CID 58985307

IUPAC(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-34(32,33)22-8-4-20(5-9-22)27-12-14-28(15-13-27)23(30)17-26-11-10-18(16-26)24(31)25-19-2-6-21(29)7-3-19/h2-9,18,29H,10-17H2,1H3,(H,25,31)/t18-/m0/s1
InChIKeyLQYPGZAZBQFFLO-SFHVURJKSA-N
MW486.59 g/mol
LogP1.40
Rot. Bonds6

About (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 58985307) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID58985307
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-34(32,33)22-8-4-20(5-9-22)27-12-14-28(15-13-27)23(30)17-26-11-10-18(16-26)24(31)25-19-2-6-21(29)7-3-19/h2-9,18,29H,10-17H2,1H3,(H,25,31)/t18-/m0/s1
InChIKeyLQYPGZAZBQFFLO-SFHVURJKSA-N
XLogP1.40
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985273
(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985201
(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 159500587
(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 58985278
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 118721299
(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 70216240
N-(4-hydroxyphenyl)-1-[2-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 91563948
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985189
1-[2-[4-(6-cyanocyclohexa-2,4-dien-1-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 71173364
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
2-(4-hydroxyphenyl)-1-[1-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidin-3-yl]ethanone
CID 90843092
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 58985307) is (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)cc4)C3)CC2)cc1.
What is the InChIKey of (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is LQYPGZAZBQFFLO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-34(32,33)22-8-4-20(5-9-22)27-12-14-28(15-13-27)23(30)17-26-11-10-18(16-26)24(31)25-19-2-6-21(29)7-3-19/h2-9,18,29H,10-17H2,1H3,(H,25,31)/t18-/m0/s1.
What are the key properties of (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).