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

C22H20BrClN4O4S2 — CID 68768665

IUPACN-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)C(O)c1cccc(Br)c1
InChIInChI=1S/C22H20BrClN4O4S2/c1-13(21(29)14-4-2-5-15(23)10-14)26-22(30)17-8-7-16(24)11-18(17)27-34(31,32)20-6-3-9-28-19(20)12-25-33-28/h2-13,21,25,27,29H,1H3,(H,26,30)
InChIKeyDZMQFSSMLUNHBD-UHFFFAOYSA-N
MW583.92 g/mol
LogP4.42
Rot. Bonds7

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

N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68768665) has the molecular formula C22H20BrClN4O4S2 and a molecular weight of 583.92 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68768665
Molecular FormulaC22H20BrClN4O4S2
Molecular Weight583.92 g/mol
Exact Mass581.98
IUPAC NameN-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)C(O)c1cccc(Br)c1
InChIInChI=1S/C22H20BrClN4O4S2/c1-13(21(29)14-4-2-5-15(23)10-14)26-22(30)17-8-7-16(24)11-18(17)27-34(31,32)20-6-3-9-28-19(20)12-25-33-28/h2-13,21,25,27,29H,1H3,(H,26,30)
InChIKeyDZMQFSSMLUNHBD-UHFFFAOYSA-N
XLogP4.42
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.92
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68835324
N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68834101
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
(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
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
2-bromo-N-[1-(3-bromophenyl)ethyl]-4-chlorobenzamide
CID 107987920
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dichlorobenzamide
CID 28558105
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
5-bromo-2-chloro-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 58185158
4-bromo-N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11192016

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 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) is N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is CC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)C(O)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is DZMQFSSMLUNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O4S2/c1-13(21(29)14-4-2-5-15(23)10-14)26-22(30)17-8-7-16(24)11-18(17)27-34(31,32)20-6-3-9-28-19(20)12-25-33-28/h2-13,21,25,27,29H,1H3,(H,26,30).
What are the key properties of N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 583.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).