4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

C21H17BrCl2N4O3S2 — CID 68835324

IUPAC4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESC[C@@H](NC(=O)c1ccc(Br)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17BrCl2N4O3S2/c1-12(15-7-5-14(23)10-17(15)24)26-21(29)16-6-4-13(22)9-18(16)27-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-12,25,27H,1H3,(H,26,29)/t12-/m1/s1
InChIKeyBGOKBSPPLJSROM-GFCCVEGCSA-N
MW588.34 g/mol
LogP5.71
Rot. Bonds6

About 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68835324) has the molecular formula C21H17BrCl2N4O3S2 and a molecular weight of 588.34 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68835324
Molecular FormulaC21H17BrCl2N4O3S2
Molecular Weight588.34 g/mol
Exact Mass585.93
IUPAC Name4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESC[C@@H](NC(=O)c1ccc(Br)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17BrCl2N4O3S2/c1-12(15-7-5-14(23)10-17(15)24)26-21(29)16-6-4-13(22)9-18(16)27-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-12,25,27H,1H3,(H,26,29)/t12-/m1/s1
InChIKeyBGOKBSPPLJSROM-GFCCVEGCSA-N
XLogP5.71
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68768665
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68774605
N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68834101
5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830030
(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
2,5-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 114370055
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68837551
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-4-fluorobenzamide
CID 43079074
2-amino-5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 63500588
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60628969
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]furan-3-carboxamide
CID 106852526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (CID 68835324) is 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is C[C@@H](NC(=O)c1ccc(Br)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is BGOKBSPPLJSROM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17BrCl2N4O3S2/c1-12(15-7-5-14(23)10-17(15)24)26-21(29)16-6-4-13(22)9-18(16)27-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-12,25,27H,1H3,(H,26,29)/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 588.34 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68835324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).