4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide

C19H25N5O4S3 — CID 59675466

About 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 59675466) has the molecular formula C19H25N5O4S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 59675466
• Molecular Formula: C19H25N5O4S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.11
• IUPAC Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C(C)(C)C)c1O
• InChI: InChI=1S/C19H25N5O4S3/c1-5-20-31(27,28)18-14(25)13(11-29-18)21-16-17(24-30(26)23-16)22-15(19(2,3)4)12-9-7-6-8-10-12/h6-11,15,20,25H,5H2,1-4H3,(H,21,23)(H,22,24)/t15-,30?/m0/s1
• InChIKey: RVPFSLDVXSMSSI-ZGTMUKSFSA-N
• XLogP: 2.93
• TPSA: 132.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide (CID 59675466) is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C(C)(C)C)c1O.

What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is RVPFSLDVXSMSSI-ZGTMUKSFSA-N. The full InChI is InChI=1S/C19H25N5O4S3/c1-5-20-31(27,28)18-14(25)13(11-29-18)21-16-17(24-30(26)23-16)22-15(19(2,3)4)12-9-7-6-8-10-12/h6-11,15,20,25H,5H2,1-4H3,(H,21,23)(H,22,24)/t15-,30?/m0/s1.

What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 483.64 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 59675466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).