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

C23H29N3O3S2 — CID 141475878

IUPAC[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)CN[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C23H29N3O3S2/c1-23(2,3)16-24-21(14-18-9-11-19(12-10-18)26-31(27,28)29)22-25-20(15-30-22)13-17-7-5-4-6-8-17/h4-12,15,21,24,26H,13-14,16H2,1-3H3,(H,27,28,29)/t21-/m0/s1
InChIKeyYUTAGZLVANVKKF-NRFANRHFSA-N
MW459.64 g/mol
LogP4.87
Rot. Bonds9

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

[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid (PubChem CID 141475878) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid
PubChem CID141475878
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)CN[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C23H29N3O3S2/c1-23(2,3)16-24-21(14-18-9-11-19(12-10-18)26-31(27,28)29)22-25-20(15-30-22)13-17-7-5-4-6-8-17/h4-12,15,21,24,26H,13-14,16H2,1-3H3,(H,27,28,29)/t21-/m0/s1
InChIKeyYUTAGZLVANVKKF-NRFANRHFSA-N
XLogP4.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.87
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-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid
CID 135301391
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[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-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
[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-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66704689
[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
[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-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid (CID 141475878) is [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid is CC(C)(C)CN[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1.
What is the InChIKey of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid?
The InChIKey is YUTAGZLVANVKKF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-23(2,3)16-24-21(14-18-9-11-19(12-10-18)26-31(27,28)29)22-25-20(15-30-22)13-17-7-5-4-6-8-17/h4-12,15,21,24,26H,13-14,16H2,1-3H3,(H,27,28,29)/t21-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid has a molecular weight of 459.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 141475878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).