5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

C25H33ClN4O4S3 — CID 20581201

About 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 20581201) has the molecular formula C25H33ClN4O4S3 and a molecular weight of 585.22 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 20581201
• Molecular Formula: C25H33ClN4O4S3
• Molecular Weight: 585.22 g/mol
• Exact Mass: 584.14
• IUPAC Name: 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• SMILES: CN(C1CCCN(CC(=O)N2CCCC2CN2CCCC2)C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1
• InChI: InChI=1S/C25H33ClN4O4S3/c1-27(37(33,34)24-11-9-21(36-24)20-8-10-22(26)35-20)19-7-5-14-29(25(19)32)17-23(31)30-15-4-6-18(30)16-28-12-2-3-13-28/h8-11,18-19H,2-7,12-17H2,1H3
• InChIKey: KLGFYCURUUFFME-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 81.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.22
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (CID 20581201) is 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is CN(C1CCCN(CC(=O)N2CCCC2CN2CCCC2)C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1.

What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is KLGFYCURUUFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S3/c1-27(37(33,34)24-11-9-21(36-24)20-8-10-22(26)35-20)19-7-5-14-29(25(19)32)17-23(31)30-15-4-6-18(30)16-28-12-2-3-13-28/h8-11,18-19H,2-7,12-17H2,1H3.

What are the key properties of 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 585.22 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 20581201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).