[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C23H27N3O4S2 — CID 66695061

IUPAC[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1sc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H27N3O4S2/c1-15-20(17-8-6-5-7-9-17)25-21(31-15)19(24-22(27)23(2,3)4)14-16-10-12-18(13-11-16)26-32(28,29)30/h5-13,19,26H,14H2,1-4H3,(H,24,27)(H,28,29,30)
InChIKeyZOLAHFBNGNECSE-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.78
Rot. Bonds7

About [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 66695061) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID66695061
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1sc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H27N3O4S2/c1-15-20(17-8-6-5-7-9-17)25-21(31-15)19(24-22(27)23(2,3)4)14-16-10-12-18(13-11-16)26-32(28,29)30/h5-13,19,26H,14H2,1-4H3,(H,24,27)(H,28,29,30)
InChIKeyZOLAHFBNGNECSE-UHFFFAOYSA-N
XLogP4.78
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.78
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-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 66695061) is [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is Cc1sc(C(Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)nc1-c1ccccc1.
What is the InChIKey of [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is ZOLAHFBNGNECSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-15-20(17-8-6-5-7-9-17)25-21(31-15)19(24-22(27)23(2,3)4)14-16-10-12-18(13-11-16)26-32(28,29)30/h5-13,19,26H,14H2,1-4H3,(H,24,27)(H,28,29,30).
What are the key properties of [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 473.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66695061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).