N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

C20H16BrClN4O3S2 — CID 68834101

IUPACN-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESO=C(NCc1ccccc1Br)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C20H16BrClN4O3S2/c21-16-5-2-1-4-13(16)11-23-20(27)15-8-7-14(22)10-17(15)25-31(28,29)19-6-3-9-26-18(19)12-24-30-26/h1-10,12,24-25H,11H2,(H,23,27)
InChIKeyQHAFYBGEEDEXIP-UHFFFAOYSA-N
MW539.86 g/mol
LogP4.50
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68834101) has the molecular formula C20H16BrClN4O3S2 and a molecular weight of 539.86 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68834101
Molecular FormulaC20H16BrClN4O3S2
Molecular Weight539.86 g/mol
Exact Mass537.95
IUPAC NameN-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESO=C(NCc1ccccc1Br)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C20H16BrClN4O3S2/c21-16-5-2-1-4-13(16)11-23-20(27)15-8-7-14(22)10-17(15)25-31(28,29)19-6-3-9-26-18(19)12-24-30-26/h1-10,12,24-25H,11H2,(H,23,27)
InChIKeyQHAFYBGEEDEXIP-UHFFFAOYSA-N
XLogP4.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.86
LogP ≤ 54.50
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

4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 68830473
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-[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-methyl-N-(2-pyridin-2-ylethyl)-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68770338
4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68835324
5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830030
5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68837551
(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
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
2-bromo-4-chloro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 113257915
5-bromo-N-[(2-bromophenyl)methyl]-2-fluorobenzamide
CID 60739201
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
CID 58906281

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (CID 68834101) is N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is O=C(NCc1ccccc1Br)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is QHAFYBGEEDEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O3S2/c21-16-5-2-1-4-13(16)11-23-20(27)15-8-7-14(22)10-17(15)25-31(28,29)19-6-3-9-26-18(19)12-24-30-26/h1-10,12,24-25H,11H2,(H,23,27).
What are the key properties of N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 539.86 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68834101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).