5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

C26H35ClN4O5S2 — CID 20581210

About 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 20581210) has the molecular formula C26H35ClN4O5S2 and a molecular weight of 583.18 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• PubChem CID: 20581210
• Molecular Formula: C26H35ClN4O5S2
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.17
• IUPAC Name: 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• SMILES: COCC1CCCN1CC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O
• InChI: InChI=1S/C26H35ClN4O5S2/c1-36-17-21-6-2-10-29(21)15-20-5-3-12-31(20)24(32)16-30-11-4-7-22(26(30)33)28-38(34,35)25-14-18-13-19(27)8-9-23(18)37-25/h8-9,13-14,20-22,28H,2-7,10-12,15-17H2,1H3
• InChIKey: PZJCSQTXSGMCGP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 20581210) is 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is COCC1CCCN1CC1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O.

What is the InChIKey of 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

The InChIKey is PZJCSQTXSGMCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O5S2/c1-36-17-21-6-2-10-29(21)15-20-5-3-12-31(20)24(32)16-30-11-4-7-22(26(30)33)28-38(34,35)25-14-18-13-19(27)8-9-23(18)37-25/h8-9,13-14,20-22,28H,2-7,10-12,15-17H2,1H3.

What are the key properties of 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 583.18 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 20581210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).