(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C24H27F3N4O8S3 — CID 54151412

IUPAC(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Oc2ccc(CC3Nc4cc(C(F)(F)F)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C24H27F3N4O8S3/c1-12(11-40)22(32)31-10-15(7-18(31)23(33)34)39-14-4-2-13(3-5-14)6-21-29-17-8-16(24(25,26)27)19(41(28,35)36)9-20(17)42(37,38)30-21/h2-5,8-9,12,15,18,21,29-30,40H,6-7,10-11H2,1H3,(H,33,34)(H2,28,35,36)/t12-,15+,18+,21?/m1/s1
InChIKeyOHZPRWBYJKDMSO-OKWRLXOXSA-N
MW652.70 g/mol
LogP1.62
Rot. Bonds8

About (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54151412) has the molecular formula C24H27F3N4O8S3 and a molecular weight of 652.70 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54151412
Molecular FormulaC24H27F3N4O8S3
Molecular Weight652.70 g/mol
Exact Mass652.09
IUPAC Name(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Oc2ccc(CC3Nc4cc(C(F)(F)F)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C24H27F3N4O8S3/c1-12(11-40)22(32)31-10-15(7-18(31)23(33)34)39-14-4-2-13(3-5-14)6-21-29-17-8-16(24(25,26)27)19(41(28,35)36)9-20(17)42(37,38)30-21/h2-5,8-9,12,15,18,21,29-30,40H,6-7,10-11H2,1H3,(H,33,34)(H2,28,35,36)/t12-,15+,18+,21?/m1/s1
InChIKeyOHZPRWBYJKDMSO-OKWRLXOXSA-N
XLogP1.62
TPSA185.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 54151412) is (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](Oc2ccc(CC3Nc4cc(C(F)(F)F)c(S(N)(=O)=O)cc4S(=O)(=O)N3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OHZPRWBYJKDMSO-OKWRLXOXSA-N. The full InChI is InChI=1S/C24H27F3N4O8S3/c1-12(11-40)22(32)31-10-15(7-18(31)23(33)34)39-14-4-2-13(3-5-14)6-21-29-17-8-16(24(25,26)27)19(41(28,35)36)9-20(17)42(37,38)30-21/h2-5,8-9,12,15,18,21,29-30,40H,6-7,10-11H2,1H3,(H,33,34)(H2,28,35,36)/t12-,15+,18+,21?/m1/s1.
What are the key properties of (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 652.70 g/mol, XLogP of 1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54151412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).