5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

C27H30Cl2N4O6S4 — CID 59056257

About 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 59056257) has the molecular formula C27H30Cl2N4O6S4 and a molecular weight of 705.73 g/mol. Its IUPAC name is 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 59056257
• Molecular Formula: C27H30Cl2N4O6S4
• Molecular Weight: 705.73 g/mol
• Exact Mass: 704.04
• IUPAC Name: 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)sc2ccc(Cl)cc12
• InChI: InChI=1S/C27H30Cl2N4O6S4/c1-17-21-14-18(28)6-8-23(21)41-27(17)43(38,39)30-15-19-4-2-12-33(19)25(34)16-32-11-3-5-22(26(32)35)31-42(36,37)13-10-20-7-9-24(29)40-20/h6-10,13-14,19,22,30-31H,2-5,11-12,15-16H2,1H3/b13-10+/t19-,22-/m0/s1
• InChIKey: VCKBUQMYIPMYHV-FODZXWJGSA-N
• XLogP: 4.43
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 59056257) is 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)sc2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The InChIKey is VCKBUQMYIPMYHV-FODZXWJGSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6S4/c1-17-21-14-18(28)6-8-23(21)41-27(17)43(38,39)30-15-19-4-2-12-33(19)25(34)16-32-11-3-5-22(26(32)35)31-42(36,37)13-10-20-7-9-24(29)40-20/h6-10,13-14,19,22,30-31H,2-5,11-12,15-16H2,1H3/b13-10+/t19-,22-/m0/s1.

What are the key properties of 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide?

5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 705.73 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).