(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid

C27H35Cl2NO4S2 — CID 44625878

IUPAC(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C27H35Cl2NO4S2/c1-4-6-7-8-16-35-26-23(9-5-2)30(36(33,34)20-13-10-18(3)11-14-20)25(24(26)27(31)32)19-12-15-21(28)22(29)17-19/h10-15,17,23-26H,4-9,16H2,1-3H3,(H,31,32)/t23-,24+,25+,26-/m1/s1
InChIKeyXDWJZZZZQMMGMZ-KEVKATSASA-N
MW572.62 g/mol
LogP7.60
Rot. Bonds12

About (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (PubChem CID 44625878) has the molecular formula C27H35Cl2NO4S2 and a molecular weight of 572.62 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
PubChem CID44625878
Molecular FormulaC27H35Cl2NO4S2
Molecular Weight572.62 g/mol
Exact Mass571.14
IUPAC Name(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
SMILESCCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIInChI=1S/C27H35Cl2NO4S2/c1-4-6-7-8-16-35-26-23(9-5-2)30(36(33,34)20-13-10-18(3)11-14-20)25(24(26)27(31)32)19-12-15-21(28)22(29)17-19/h10-15,17,23-26H,4-9,16H2,1-3H3,(H,31,32)/t23-,24+,25+,26-/m1/s1
InChIKeyXDWJZZZZQMMGMZ-KEVKATSASA-N
XLogP7.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid (CID 44625878) is (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC.
What is the InChIKey of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
The InChIKey is XDWJZZZZQMMGMZ-KEVKATSASA-N. The full InChI is InChI=1S/C27H35Cl2NO4S2/c1-4-6-7-8-16-35-26-23(9-5-2)30(36(33,34)20-13-10-18(3)11-14-20)25(24(26)27(31)32)19-12-15-21(28)22(29)17-19/h10-15,17,23-26H,4-9,16H2,1-3H3,(H,31,32)/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid has a molecular weight of 572.62 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44625878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).