6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide

C19H22ClN3O4S3 — CID 20581433

IUPAC6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C(CN1CCCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCSCC1
InChIInChI=1S/C19H22ClN3O4S3/c20-14-4-3-13-10-18(29-16(13)11-14)30(26,27)21-15-2-1-5-23(19(15)25)12-17(24)22-6-8-28-9-7-22/h3-4,10-11,15,21H,1-2,5-9,12H2
InChIKeyCXVZYWQKUJLPTQ-UHFFFAOYSA-N
MW488.06 g/mol
LogP2.40
Rot. Bonds5

About 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 20581433) has the molecular formula C19H22ClN3O4S3 and a molecular weight of 488.06 g/mol. Its IUPAC name is 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID20581433
Molecular FormulaC19H22ClN3O4S3
Molecular Weight488.06 g/mol
Exact Mass487.05
IUPAC Name6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C(CN1CCCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCSCC1
InChIInChI=1S/C19H22ClN3O4S3/c20-14-4-3-13-10-18(29-16(13)11-14)30(26,27)21-15-2-1-5-23(19(15)25)12-17(24)22-6-8-28-9-7-22/h3-4,10-11,15,21H,1-2,5-9,12H2
InChIKeyCXVZYWQKUJLPTQ-UHFFFAOYSA-N
XLogP2.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390
6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056311
N-[1-[2-[2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 20581586
2-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 20580902
N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
CID 58783209
N-[(3S)-1-[2-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-chloro-1-benzothiophene-2-sulfonamide
CID 59056133
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056908
5-chloro-N-[1-[2-[2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581210
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
5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056623
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581375

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 20581433) is 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide is O=C(CN1CCCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCSCC1.
What is the InChIKey of 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is CXVZYWQKUJLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S3/c20-14-4-3-13-10-18(29-16(13)11-14)30(26,27)21-15-2-1-5-23(19(15)25)12-17(24)22-6-8-28-9-7-22/h3-4,10-11,15,21H,1-2,5-9,12H2.
What are the key properties of 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 488.06 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 20581433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).