2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide

C22H18ClIN4O4S2 — CID 11549073

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
SMILESC[C@@H](NC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClIN4O4S2/c1-12(21(29)13-5-7-14(23)8-6-13)25-22(30)16-10-9-15(24)11-18(16)28-34(31,32)19-4-2-3-17-20(19)27-33-26-17/h2-12,21,28-29H,1H3,(H,25,30)/t12-,21-/m1/s1
InChIKeyBJMAONDXEDEBJR-XUSGNXJCSA-N
MW628.90 g/mol
LogP4.60
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide (PubChem CID 11549073) has the molecular formula C22H18ClIN4O4S2 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
PubChem CID11549073
Molecular FormulaC22H18ClIN4O4S2
Molecular Weight628.90 g/mol
Exact Mass627.95
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
SMILESC[C@@H](NC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClIN4O4S2/c1-12(21(29)13-5-7-14(23)8-6-13)25-22(30)16-10-9-15(24)11-18(16)28-34(31,32)19-4-2-3-17-20(19)27-33-26-17/h2-12,21,28-29H,1H3,(H,25,30)/t12-,21-/m1/s1
InChIKeyBJMAONDXEDEBJR-XUSGNXJCSA-N
XLogP4.60
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.90
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
CID 11534594
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
CID 58906281
2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid
CID 142688441
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide (CID 11549073) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide is C[C@@H](NC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide?
The InChIKey is BJMAONDXEDEBJR-XUSGNXJCSA-N. The full InChI is InChI=1S/C22H18ClIN4O4S2/c1-12(21(29)13-5-7-14(23)8-6-13)25-22(30)16-10-9-15(24)11-18(16)28-34(31,32)19-4-2-3-17-20(19)27-33-26-17/h2-12,21,28-29H,1H3,(H,25,30)/t12-,21-/m1/s1.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide has a molecular weight of 628.90 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide is sourced from PubChem (CID 11549073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).