(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid

C22H15BrClIN4O5S2 — CID 11693350

IUPAC(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C22H15BrClIN4O5S2/c23-14-8-11(4-7-15(14)24)9-18(22(31)32)26-21(30)13-6-5-12(25)10-17(13)29-36(33,34)19-3-1-2-16-20(19)28-35-27-16/h1-8,10,18,29H,9H2,(H,26,30)(H,31,32)/t18-/m0/s1
InChIKeyMISRQGSSLOWCRK-SFHVURJKSA-N
MW721.78 g/mol
LogP4.94
Rot. Bonds8

About (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid

(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid (PubChem CID 11693350) has the molecular formula C22H15BrClIN4O5S2 and a molecular weight of 721.78 g/mol. Its IUPAC name is (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
PubChem CID11693350
Molecular FormulaC22H15BrClIN4O5S2
Molecular Weight721.78 g/mol
Exact Mass719.84
IUPAC Name(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C22H15BrClIN4O5S2/c23-14-8-11(4-7-15(14)24)9-18(22(31)32)26-21(30)13-6-5-12(25)10-17(13)29-36(33,34)19-3-1-2-16-20(19)28-35-27-16/h1-8,10,18,29H,9H2,(H,26,30)(H,31,32)/t18-/m0/s1
InChIKeyMISRQGSSLOWCRK-SFHVURJKSA-N
XLogP4.94
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.78
LogP ≤ 54.94
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

3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 58999898
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-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
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
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-iodo-N-methylbenzamide
CID 11388059
(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 58999922
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 89318237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid (CID 11693350) is (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid?
The InChIKey is MISRQGSSLOWCRK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15BrClIN4O5S2/c23-14-8-11(4-7-15(14)24)9-18(22(31)32)26-21(30)13-6-5-12(25)10-17(13)29-36(33,34)19-3-1-2-16-20(19)28-35-27-16/h1-8,10,18,29H,9H2,(H,26,30)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid?
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid has a molecular weight of 721.78 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid is sourced from PubChem (CID 11693350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).