(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C28H37ClN5O10S2+ — CID 57257253

IUPAC(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCOC(=O)CCN(CC)C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(CC3Nc4cc(Cl)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C
InChIInChI=1S/C28H36ClN5O10S2/c1-4-33(11-10-26(35)43-5-2)27(36)34(28(37)38)16-20(12-17(34)3)44-19-8-6-18(7-9-19)13-25-31-22-14-21(29)23(45(30,39)40)15-24(22)46(41,42)32-25/h6-9,14-15,17,20,25,31-32H,4-5,10-13,16H2,1-3H3,(H2-,30,37,38,39,40)/p+1/t17-,20-,25?,34-/m1/s1
InChIKeyNFXUVAYCNHQQJG-CLYAWFQBSA-O
MW703.22 g/mol
LogP2.69
Rot. Bonds10

About (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57257253) has the molecular formula C28H37ClN5O10S2+ and a molecular weight of 703.22 g/mol. Its IUPAC name is (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57257253
Molecular FormulaC28H37ClN5O10S2+
Molecular Weight703.22 g/mol
Exact Mass702.17
IUPAC Name(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCOC(=O)CCN(CC)C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(CC3Nc4cc(Cl)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C
InChIInChI=1S/C28H36ClN5O10S2/c1-4-33(11-10-26(35)43-5-2)27(36)34(28(37)38)16-20(12-17(34)3)44-19-8-6-18(7-9-19)13-25-31-22-14-21(29)23(45(30,39)40)15-24(22)46(41,42)32-25/h6-9,14-15,17,20,25,31-32H,4-5,10-13,16H2,1-3H3,(H2-,30,37,38,39,40)/p+1/t17-,20-,25?,34-/m1/s1
InChIKeyNFXUVAYCNHQQJG-CLYAWFQBSA-O
XLogP2.69
TPSA211.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.22
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57257253) is (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCOC(=O)CCN(CC)C(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(CC3Nc4cc(Cl)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is NFXUVAYCNHQQJG-CLYAWFQBSA-O. The full InChI is InChI=1S/C28H36ClN5O10S2/c1-4-33(11-10-26(35)43-5-2)27(36)34(28(37)38)16-20(12-17(34)3)44-19-8-6-18(7-9-19)13-25-31-22-14-21(29)23(45(30,39)40)15-24(22)46(41,42)32-25/h6-9,14-15,17,20,25,31-32H,4-5,10-13,16H2,1-3H3,(H2-,30,37,38,39,40)/p+1/t17-,20-,25?,34-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 703.22 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57257253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).