(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C22H15Cl3F2N2O5S — CID 58999922

IUPAC(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C22H15Cl3F2N2O5S/c23-12-5-6-13(18(10-12)29-35(33,34)20-16(26)2-1-3-17(20)27)21(30)28-19(22(31)32)9-11-4-7-14(24)15(25)8-11/h1-8,10,19,29H,9H2,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyYYDWSCXBYKLXLC-LJQANCHMSA-N
MW563.79 g/mol
LogP5.15
Rot. Bonds8

About (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 58999922) has the molecular formula C22H15Cl3F2N2O5S and a molecular weight of 563.79 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID58999922
Molecular FormulaC22H15Cl3F2N2O5S
Molecular Weight563.79 g/mol
Exact Mass561.97
IUPAC Name(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C22H15Cl3F2N2O5S/c23-12-5-6-13(18(10-12)29-35(33,34)20-16(26)2-1-3-17(20)27)21(30)28-19(22(31)32)9-11-4-7-14(24)15(25)8-11/h1-8,10,19,29H,9H2,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyYYDWSCXBYKLXLC-LJQANCHMSA-N
XLogP5.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 58999898
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 68773451
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 89318237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 58999922) is (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is YYDWSCXBYKLXLC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15Cl3F2N2O5S/c23-12-5-6-13(18(10-12)29-35(33,34)20-16(26)2-1-3-17(20)27)21(30)28-19(22(31)32)9-11-4-7-14(24)15(25)8-11/h1-8,10,19,29H,9H2,(H,28,30)(H,31,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 563.79 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 58999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).