4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

C22H21ClN4O4S2 — CID 68774605

IUPAC4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H21ClN4O4S2/c1-14(21(28)15-6-3-2-4-7-15)25-22(29)17-10-9-16(23)12-18(17)26-33(30,31)20-8-5-11-27-19(20)13-24-32-27/h2-14,21,24,26,28H,1H3,(H,25,29)/t14-,21-/m1/s1
InChIKeyUYWHFJPYVOXFBF-SPLOXXLWSA-N
MW505.02 g/mol
LogP3.65
Rot. Bonds7

About 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68774605) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68774605
Molecular FormulaC22H21ClN4O4S2
Molecular Weight505.02 g/mol
Exact Mass504.07
IUPAC Name4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H21ClN4O4S2/c1-14(21(28)15-6-3-2-4-7-15)25-22(29)17-10-9-16(23)12-18(17)26-33(30,31)20-8-5-11-27-19(20)13-24-32-27/h2-14,21,24,26,28H,1H3,(H,25,29)/t14-,21-/m1/s1
InChIKeyUYWHFJPYVOXFBF-SPLOXXLWSA-N
XLogP3.65
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 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) is 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is C[C@@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)C1=CC=CN2SNC=C12)[C@@H](O)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is UYWHFJPYVOXFBF-SPLOXXLWSA-N. The full InChI is InChI=1S/C22H21ClN4O4S2/c1-14(21(28)15-6-3-2-4-7-15)25-22(29)17-10-9-16(23)12-18(17)26-33(30,31)20-8-5-11-27-19(20)13-24-32-27/h2-14,21,24,26,28H,1H3,(H,25,29)/t14-,21-/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 505.02 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68774605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).