N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C21H20N4O5S3 — CID 25340618

About N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 25340618) has the molecular formula C21H20N4O5S3 and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 25340618
• Molecular Formula: C21H20N4O5S3
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.06
• IUPAC Name: N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
• SMILES: O=C(NNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(NS(=O)(=O)c2cccs2)cc1
• InChI: InChI=1S/C21H20N4O5S3/c26-19(14-7-9-15(10-8-14)24-33(29,30)18-6-3-13-32-18)22-23-20(27)16-4-1-11-25(16)21(28)17-5-2-12-31-17/h2-3,5-10,12-13,16,24H,1,4,11H2,(H,22,26)(H,23,27)/t16-/m0/s1
• InChIKey: YFNDFHJOMSXPEA-INIZCTEOSA-N
• XLogP: 2.68
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 25340618) is N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide is O=C(NNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(NS(=O)(=O)c2cccs2)cc1.

What is the InChIKey of N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?

The InChIKey is YFNDFHJOMSXPEA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O5S3/c26-19(14-7-9-15(10-8-14)24-33(29,30)18-6-3-13-32-18)22-23-20(27)16-4-1-11-25(16)21(28)17-5-2-12-31-17/h2-3,5-10,12-13,16,24H,1,4,11H2,(H,22,26)(H,23,27)/t16-/m0/s1.

What are the key properties of N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide?

N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 504.62 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25340618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).