[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C21H21F2N3O4S2 — CID 24857381

IUPAC[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H21F2N3O4S2/c1-2-15-12-31-21(24-15)19(10-13-3-6-16(7-4-13)26-32(28,29)30)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-9,12,19,26H,2,10-11H2,1H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeyAGKCTKMOEMXUNB-IBGZPJMESA-N
MW481.55 g/mol
LogP3.84
Rot. Bonds9

About [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24857381) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24857381
Molecular FormulaC21H21F2N3O4S2
Molecular Weight481.55 g/mol
Exact Mass481.09
IUPAC Name[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H21F2N3O4S2/c1-2-15-12-31-21(24-15)19(10-13-3-6-16(7-4-13)26-32(28,29)30)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-9,12,19,26H,2,10-11H2,1H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeyAGKCTKMOEMXUNB-IBGZPJMESA-N
XLogP3.84
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864682
[4-[(2S)-2-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864683

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24857381) is [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is AGKCTKMOEMXUNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c1-2-15-12-31-21(24-15)19(10-13-3-6-16(7-4-13)26-32(28,29)30)25-20(27)11-14-5-8-17(22)18(23)9-14/h3-9,12,19,26H,2,10-11H2,1H3,(H,25,27)(H,28,29,30)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 481.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).