3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C26H23Cl2N3O3S2 — CID 17092360

IUPAC3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C26H23Cl2N3O3S2/c1-17-9-11-18(12-10-17)36(33,34)31-15-13-30(14-16-31)24-20(27)6-4-7-21(24)29-26(32)25-23(28)19-5-2-3-8-22(19)35-25/h2-12H,13-16H2,1H3,(H,29,32)
InChIKeyWUKFUTOORQFXTQ-UHFFFAOYSA-N
MW560.53 g/mol
LogP6.28
Rot. Bonds5

About 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17092360) has the molecular formula C26H23Cl2N3O3S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID17092360
Molecular FormulaC26H23Cl2N3O3S2
Molecular Weight560.53 g/mol
Exact Mass559.06
IUPAC Name3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C26H23Cl2N3O3S2/c1-17-9-11-18(12-10-17)36(33,34)31-15-13-30(14-16-31)24-20(27)6-4-7-21(24)29-26(32)25-23(28)19-5-2-3-8-22(19)35-25/h2-12H,13-16H2,1H3,(H,29,32)
InChIKeyWUKFUTOORQFXTQ-UHFFFAOYSA-N
XLogP6.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092359
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4879741
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17091998
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 17092360) is 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3sc4ccccc4c3Cl)CC2)cc1.
What is the InChIKey of 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WUKFUTOORQFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S2/c1-17-9-11-18(12-10-17)36(33,34)31-15-13-30(14-16-31)24-20(27)6-4-7-21(24)29-26(32)25-23(28)19-5-2-3-8-22(19)35-25/h2-12H,13-16H2,1H3,(H,29,32).
What are the key properties of 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17092360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).