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

C23H27N3O4S2 — CID 24816140

IUPAC[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)22(27)25-20(14-17-9-11-18(12-10-17)26-32(28,29)30)21-24-19(15-31-21)13-16-7-5-4-6-8-16/h4-12,15,20,26H,13-14H2,1-3H3,(H,25,27)(H,28,29,30)/t20-/m0/s1
InChIKeyZKDWAOAVSQQEJN-FQEVSTJZSA-N
MW473.62 g/mol
LogP4.39
Rot. Bonds8

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

[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (PubChem CID 24816140) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
PubChem CID24816140
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(Cc2ccccc2)cs1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)22(27)25-20(14-17-9-11-18(12-10-17)26-32(28,29)30)21-24-19(15-31-21)13-16-7-5-4-6-8-16/h4-12,15,20,26H,13-14H2,1-3H3,(H,25,27)(H,28,29,30)/t20-/m0/s1
InChIKeyZKDWAOAVSQQEJN-FQEVSTJZSA-N
XLogP4.39
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (CID 24816140) is [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is CC(C)(C)C(=O)N[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-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The InChIKey is ZKDWAOAVSQQEJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-23(2,3)22(27)25-20(14-17-9-11-18(12-10-17)26-32(28,29)30)21-24-19(15-31-21)13-16-7-5-4-6-8-16/h4-12,15,20,26H,13-14H2,1-3H3,(H,25,27)(H,28,29,30)/t20-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid has a molecular weight of 473.62 g/mol, XLogP of 4.39, 8 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-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).