2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide

C24H23Cl3N6O3S2 — CID 167808911

IUPAC2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide
SMILESCC(C)(c1cn(-c2ccccc2S(N)(=O)=O)nn1)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C24H23Cl3N6O3S2/c1-24(2,19-13-33(30-29-19)16-5-3-4-6-18(16)38(28,35)36)32-9-7-31(8-10-32)23(34)22-21(27)20-15(26)11-14(25)12-17(20)37-22/h3-6,11-13H,7-10H2,1-2H3,(H2,28,35,36)
InChIKeyWIAQSVKJEQEMFX-UHFFFAOYSA-N
MW613.98 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide

2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide (PubChem CID 167808911) has the molecular formula C24H23Cl3N6O3S2 and a molecular weight of 613.98 g/mol. Its IUPAC name is 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide
PubChem CID167808911
Molecular FormulaC24H23Cl3N6O3S2
Molecular Weight613.98 g/mol
Exact Mass612.03
IUPAC Name2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide
SMILESCC(C)(c1cn(-c2ccccc2S(N)(=O)=O)nn1)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C24H23Cl3N6O3S2/c1-24(2,19-13-33(30-29-19)16-5-3-4-6-18(16)38(28,35)36)32-9-7-31(8-10-32)23(34)22-21(27)20-15(26)11-14(25)12-17(20)37-22/h3-6,11-13H,7-10H2,1-2H3,(H2,28,35,36)
InChIKeyWIAQSVKJEQEMFX-UHFFFAOYSA-N
XLogP4.78
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.98
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide (CID 167808911) is 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide is CC(C)(c1cn(-c2ccccc2S(N)(=O)=O)nn1)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1.
What is the InChIKey of 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide?
The InChIKey is WIAQSVKJEQEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N6O3S2/c1-24(2,19-13-33(30-29-19)16-5-3-4-6-18(16)38(28,35)36)32-9-7-31(8-10-32)23(34)22-21(27)20-15(26)11-14(25)12-17(20)37-22/h3-6,11-13H,7-10H2,1-2H3,(H2,28,35,36).
What are the key properties of 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide?
2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide has a molecular weight of 613.98 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-2-yl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 167808911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).