2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide

C26H28ClN3O5S2 — CID 20580902

IUPAC2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2CCCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)C2CC2)cc1
InChIInChI=1S/C26H28ClN3O5S2/c1-35-21-10-4-17(5-11-21)15-30(20-8-9-20)24(31)16-29-12-2-3-22(26(29)32)28-37(33,34)25-13-18-6-7-19(27)14-23(18)36-25/h4-7,10-11,13-14,20,22,28H,2-3,8-9,12,15-16H2,1H3
InChIKeyXWTLUWFIIFMFGL-UHFFFAOYSA-N
MW562.11 g/mol
LogP4.02
Rot. Bonds9

About 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide

2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 20580902) has the molecular formula C26H28ClN3O5S2 and a molecular weight of 562.11 g/mol. Its IUPAC name is 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID20580902
Molecular FormulaC26H28ClN3O5S2
Molecular Weight562.11 g/mol
Exact Mass561.12
IUPAC Name2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2CCCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)C2CC2)cc1
InChIInChI=1S/C26H28ClN3O5S2/c1-35-21-10-4-17(5-11-21)15-30(20-8-9-20)24(31)16-29-12-2-3-22(26(29)32)28-37(33,34)25-13-18-6-7-19(27)14-23(18)36-25/h4-7,10-11,13-14,20,22,28H,2-3,8-9,12,15-16H2,1H3
InChIKeyXWTLUWFIIFMFGL-UHFFFAOYSA-N
XLogP4.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.11
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 20580902) is 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)CN2CCCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)C2CC2)cc1.
What is the InChIKey of 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XWTLUWFIIFMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S2/c1-35-21-10-4-17(5-11-21)15-30(20-8-9-20)24(31)16-29-12-2-3-22(26(29)32)28-37(33,34)25-13-18-6-7-19(27)14-23(18)36-25/h4-7,10-11,13-14,20,22,28H,2-3,8-9,12,15-16H2,1H3.
What are the key properties of 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 562.11 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 20580902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).