(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C30H21BrN2O5S2 — CID 11377157

IUPAC(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)sc2Br)cc1
InChIInChI=1S/C30H21BrN2O5S2/c31-28-26(32-29(39-28)23-11-6-10-22-21-9-4-5-12-25(21)38-27(22)23)19-13-15-20(16-14-19)40(36,37)33-24(30(34)35)17-18-7-2-1-3-8-18/h1-16,24,33H,17H2,(H,34,35)/t24-/m0/s1
InChIKeyLQNOVIJALGPGQL-DEOSSOPVSA-N
MW633.55 g/mol
LogP7.11
Rot. Bonds8

About (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 11377157) has the molecular formula C30H21BrN2O5S2 and a molecular weight of 633.55 g/mol. Its IUPAC name is (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID11377157
Molecular FormulaC30H21BrN2O5S2
Molecular Weight633.55 g/mol
Exact Mass632.01
IUPAC Name(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)sc2Br)cc1
InChIInChI=1S/C30H21BrN2O5S2/c31-28-26(32-29(39-28)23-11-6-10-22-21-9-4-5-12-25(21)38-27(22)23)19-13-15-20(16-14-19)40(36,37)33-24(30(34)35)17-18-7-2-1-3-8-18/h1-16,24,33H,17H2,(H,34,35)/t24-/m0/s1
InChIKeyLQNOVIJALGPGQL-DEOSSOPVSA-N
XLogP7.11
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69292590
2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 69298204
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480
(2S)-2-(dibenzofuran-2-ylsulfonylamino)butanedioic acid
CID 141017674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 11377157) is (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)sc2Br)cc1.
What is the InChIKey of (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is LQNOVIJALGPGQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H21BrN2O5S2/c31-28-26(32-29(39-28)23-11-6-10-22-21-9-4-5-12-25(21)38-27(22)23)19-13-15-20(16-14-19)40(36,37)33-24(30(34)35)17-18-7-2-1-3-8-18/h1-16,24,33H,17H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 633.55 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11377157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).