(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

C29H33ClFN2O8S+ — CID 87617241

IUPAC(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)O)CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/p+1/t25?,29-,33?/m1/s1
InChIKeyHTRUNUHMUPUFDS-UOCFFYQNSA-O
MW624.11 g/mol
LogP4.97
Rot. Bonds10

About (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 87617241) has the molecular formula C29H33ClFN2O8S+ and a molecular weight of 624.11 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
PubChem CID87617241
Molecular FormulaC29H33ClFN2O8S+
Molecular Weight624.11 g/mol
Exact Mass623.16
IUPAC Name(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)O)CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/p+1/t25?,29-,33?/m1/s1
InChIKeyHTRUNUHMUPUFDS-UOCFFYQNSA-O
XLogP4.97
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.11
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate
CID 173121207
ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 24897627
ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
CID 155560601
4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate
CID 159212021
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate
CID 89161874
ethyl 6-[(3-chlorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11624336
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630
ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
CID 159038816
ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
CID 159394488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The IUPAC name of (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (CID 87617241) is (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.
What is the SMILES notation for (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The canonical SMILES for (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is CCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)O)CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The InChIKey is HTRUNUHMUPUFDS-UOCFFYQNSA-O. The full InChI is InChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/p+1/t25?,29-,33?/m1/s1.
What are the key properties of (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 624.11 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 87617241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).