N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide

C23H24IN3O4S2 — CID 90445674

IUPACN-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)I)cc2)NC(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C23H24IN3O4S2/c1-2-18-15-32-23(25-18)20(14-16-8-10-19(11-9-16)27-33(24,30)31)26-22(29)13-12-21(28)17-6-4-3-5-7-17/h3-11,15,20,27H,2,12-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyIUFDJPXVZBLHAI-FQEVSTJZSA-N
MW597.50 g/mol
LogP4.86
Rot. Bonds11

About N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide

N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide (PubChem CID 90445674) has the molecular formula C23H24IN3O4S2 and a molecular weight of 597.50 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
PubChem CID90445674
Molecular FormulaC23H24IN3O4S2
Molecular Weight597.50 g/mol
Exact Mass597.03
IUPAC NameN-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)I)cc2)NC(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C23H24IN3O4S2/c1-2-18-15-32-23(25-18)20(14-16-8-10-19(11-9-16)27-33(24,30)31)26-22(29)13-12-21(28)17-6-4-3-5-7-17/h3-11,15,20,27H,2,12-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyIUFDJPXVZBLHAI-FQEVSTJZSA-N
XLogP4.86
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamate
CID 144710316
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66704689
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 134391439

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide?
The IUPAC name of N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide (CID 90445674) is N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide.
What is the SMILES notation for N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide?
The canonical SMILES for N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)I)cc2)NC(=O)CCC(=O)c2ccccc2)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide?
The InChIKey is IUFDJPXVZBLHAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24IN3O4S2/c1-2-18-15-32-23(25-18)20(14-16-8-10-19(11-9-16)27-33(24,30)31)26-22(29)13-12-21(28)17-6-4-3-5-7-17/h3-11,15,20,27H,2,12-14H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide?
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide has a molecular weight of 597.50 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide is sourced from PubChem (CID 90445674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).