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

C22H21N3O4S3 — CID 175296273

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

[4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 175296273) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 175296273
• Molecular Formula: C22H21N3O4S3
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.07
• IUPAC Name: [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• SMILES: O=S(=O)(O)Nc1ccc(CC(NOCc2ccccc2)c2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C22H21N3O4S3/c26-32(27,28)25-18-10-8-16(9-11-18)13-19(24-29-14-17-5-2-1-3-6-17)20-15-31-22(23-20)21-7-4-12-30-21/h1-12,15,19,24-25H,13-14H2,(H,26,27,28)
• InChIKey: ZSYXGJHUGFETAX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 175296273) is [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(CC(NOCc2ccccc2)c2csc(-c3cccs3)n2)cc1.

What is the InChIKey of [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is ZSYXGJHUGFETAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c26-32(27,28)25-18-10-8-16(9-11-18)13-19(24-29-14-17-5-2-1-3-6-17)20-15-31-22(23-20)21-7-4-12-30-21/h1-12,15,19,24-25H,13-14H2,(H,26,27,28).

What are the key properties of [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

[4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 487.63 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 175296273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).