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

C26H29ClN4O4S2 — CID 59056133

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

N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 59056133) has the molecular formula C26H29ClN4O4S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
• PubChem CID: 59056133
• Molecular Formula: C26H29ClN4O4S2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.13
• IUPAC Name: N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
• SMILES: O=C1[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CCCN1CC(=O)N1CCC[C@H]1CNc1ccccc1
• InChI: InChI=1S/C26H29ClN4O4S2/c27-19-10-11-23-18(14-19)15-25(36-23)37(34,35)29-22-9-5-12-30(26(22)33)17-24(32)31-13-4-8-21(31)16-28-20-6-2-1-3-7-20/h1-3,6-7,10-11,14-15,21-22,28-29H,4-5,8-9,12-13,16-17H2/t21-,22-/m0/s1
• InChIKey: SAIUEWDCYCZETH-VXKWHMMOSA-N
• XLogP: 3.93
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide (CID 59056133) is N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide.

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

The canonical SMILES for N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CCCN1CC(=O)N1CCC[C@H]1CNc1ccccc1.

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

The InChIKey is SAIUEWDCYCZETH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29ClN4O4S2/c27-19-10-11-23-18(14-19)15-25(36-23)37(34,35)29-22-9-5-12-30(26(22)33)17-24(32)31-13-4-8-21(31)16-28-20-6-2-1-3-7-20/h1-3,6-7,10-11,14-15,21-22,28-29H,4-5,8-9,12-13,16-17H2/t21-,22-/m0/s1.

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

N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 561.13 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).