(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

C25H29Cl2NO4S2 — CID 58360879

IUPAC(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC
InChIInChI=1S/C25H29Cl2NO4S2/c1-4-6-7-21-24(33-14-5-2)22(25(29)30)23(17-10-13-19(26)20(27)15-17)28(21)34(31,32)18-11-8-16(3)9-12-18/h5,8-13,15,21-24H,2,4,6-7,14H2,1,3H3,(H,29,30)/t21-,22+,23+,24-/m1/s1
InChIKeyNNWHNHFSGBYETF-NAVOZUGXSA-N
MW542.55 g/mol
LogP6.59
Rot. Bonds10

About (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 58360879) has the molecular formula C25H29Cl2NO4S2 and a molecular weight of 542.55 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID58360879
Molecular FormulaC25H29Cl2NO4S2
Molecular Weight542.55 g/mol
Exact Mass541.09
IUPAC Name(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC
InChIInChI=1S/C25H29Cl2NO4S2/c1-4-6-7-21-24(33-14-5-2)22(25(29)30)23(17-10-13-19(26)20(27)15-17)28(21)34(31,32)18-11-8-16(3)9-12-18/h5,8-13,15,21-24H,2,4,6-7,14H2,1,3H3,(H,29,30)/t21-,22+,23+,24-/m1/s1
InChIKeyNNWHNHFSGBYETF-NAVOZUGXSA-N
XLogP6.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 16656333
(2R,3S,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 155529933
(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
CID 16656376
(2R,3R,4S,5R)-5-methyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 16656255
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 132554336
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid
CID 58361056
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (CID 58360879) is (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCC.
What is the InChIKey of (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is NNWHNHFSGBYETF-NAVOZUGXSA-N. The full InChI is InChI=1S/C25H29Cl2NO4S2/c1-4-6-7-21-24(33-14-5-2)22(25(29)30)23(17-10-13-19(26)20(27)15-17)28(21)34(31,32)18-11-8-16(3)9-12-18/h5,8-13,15,21-24H,2,4,6-7,14H2,1,3H3,(H,29,30)/t21-,22+,23+,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 542.55 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-butyl-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58360879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).