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

C25H34ClN5O4S2 — CID 59056908

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

5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 59056908) has the molecular formula C25H34ClN5O4S2 and a molecular weight of 568.17 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• PubChem CID: 59056908
• Molecular Formula: C25H34ClN5O4S2
• Molecular Weight: 568.17 g/mol
• Exact Mass: 567.17
• IUPAC Name: 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• SMILES: CNC1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1
• InChI: InChI=1S/C25H34ClN5O4S2/c1-27-19-8-11-29(14-19)15-20-4-2-10-31(20)23(32)16-30-9-3-5-21(25(30)33)28-37(34,35)24-13-17-12-18(26)6-7-22(17)36-24/h6-7,12-13,19-21,27-28H,2-5,8-11,14-16H2,1H3/t19?,20-,21-/m0/s1
• InChIKey: SEINALSFOJVBTK-AKQSQHNNSA-N
• XLogP: 2.11
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.17
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 59056908) is 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)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-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is CNC1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1.

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

The InChIKey is SEINALSFOJVBTK-AKQSQHNNSA-N. The full InChI is InChI=1S/C25H34ClN5O4S2/c1-27-19-8-11-29(14-19)15-20-4-2-10-31(20)23(32)16-30-9-3-5-21(25(30)33)28-37(34,35)24-13-17-12-18(26)6-7-22(17)36-24/h6-7,12-13,19-21,27-28H,2-5,8-11,14-16H2,1H3/t19?,20-,21-/m0/s1.

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

5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 568.17 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).