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

C20H21N3O4S2 — CID 46864639

IUPAC[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N3O4S2/c1-2-16-13-28-20(21-16)18(22-19(24)15-6-4-3-5-7-15)12-14-8-10-17(11-9-14)23-29(25,26)27/h3-11,13,18,23H,2,12H2,1H3,(H,22,24)(H,25,26,27)/t18-/m0/s1
InChIKeyQMFIDXJKGVIDIO-SFHVURJKSA-N
MW431.54 g/mol
LogP3.63
Rot. Bonds8

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

[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 46864639) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID46864639
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N3O4S2/c1-2-16-13-28-20(21-16)18(22-19(24)15-6-4-3-5-7-15)12-14-8-10-17(11-9-14)23-29(25,26)27/h3-11,13,18,23H,2,12H2,1H3,(H,22,24)(H,25,26,27)/t18-/m0/s1
InChIKeyQMFIDXJKGVIDIO-SFHVURJKSA-N
XLogP3.63
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.63
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

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[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-[(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
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
CID 90445674
[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-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24815967
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-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2R)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857208
[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
[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 [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 46864639) is [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccccc2)n1.
What is the InChIKey of [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is QMFIDXJKGVIDIO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-2-16-13-28-20(21-16)18(22-19(24)15-6-4-3-5-7-15)12-14-8-10-17(11-9-14)23-29(25,26)27/h3-11,13,18,23H,2,12H2,1H3,(H,22,24)(H,25,26,27)/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 431.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).