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

C24H33ClN4O6S3 — CID 59056671

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

N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 59056671) has the molecular formula C24H33ClN4O6S3 and a molecular weight of 605.20 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]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-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
• PubChem CID: 59056671
• Molecular Formula: C24H33ClN4O6S3
• Molecular Weight: 605.20 g/mol
• Exact Mass: 604.13
• IUPAC Name: N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
• SMILES: CCCCS(=O)(=O)NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O
• InChI: InChI=1S/C24H33ClN4O6S3/c1-2-3-12-37(32,33)26-15-19-6-4-11-29(19)22(30)16-28-10-5-7-20(24(28)31)27-38(34,35)23-14-17-13-18(25)8-9-21(17)36-23/h8-9,13-14,19-20,26-27H,2-7,10-12,15-16H2,1H3/t19-,20-/m0/s1
• InChIKey: KXHSKNDWGXBBPX-PMACEKPBSA-N
• XLogP: 2.53
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.20
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]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-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide (CID 59056671) is N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]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-[(butylsulfonylamino)methyl]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-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide is CCCCS(=O)(=O)NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O.

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

The InChIKey is KXHSKNDWGXBBPX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33ClN4O6S3/c1-2-3-12-37(32,33)26-15-19-6-4-11-29(19)22(30)16-28-10-5-7-20(24(28)31)27-38(34,35)23-14-17-13-18(25)8-9-21(17)36-23/h8-9,13-14,19-20,26-27H,2-7,10-12,15-16H2,1H3/t19-,20-/m0/s1.

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

N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 605.20 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[(2S)-2-[(butylsulfonylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).