5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

C29H37ClN6O7S3 — CID 20581227

About 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 20581227) has the molecular formula C29H37ClN6O7S3 and a molecular weight of 713.30 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-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-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• PubChem CID: 20581227
• Molecular Formula: C29H37ClN6O7S3
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.16
• IUPAC Name: 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)CC1
• InChI: InChI=1S/C29H37ClN6O7S3/c1-19-28(20(2)43-31-19)46(41,42)35-13-11-33(12-14-35)17-23-5-3-10-36(23)26(37)18-34-9-4-6-24(29(34)38)32-45(39,40)27-16-21-15-22(30)7-8-25(21)44-27/h7-8,15-16,23-24,32H,3-6,9-14,17-18H2,1-2H3
• InChIKey: HGJBWJCXDOJBFM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 153.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-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-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 20581227) is 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-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-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-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-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is Cc1noc(C)c1S(=O)(=O)N1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)CC1.

What is the InChIKey of 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

The InChIKey is HGJBWJCXDOJBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O7S3/c1-19-28(20(2)43-31-19)46(41,42)35-13-11-33(12-14-35)17-23-5-3-10-36(23)26(37)18-34-9-4-6-24(29(34)38)32-45(39,40)27-16-21-15-22(30)7-8-25(21)44-27/h7-8,15-16,23-24,32H,3-6,9-14,17-18H2,1-2H3.

What are the key properties of 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?

5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 713.30 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[2-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 20581227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).