1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

C20H20F2N4O5S2 — CID 135585112

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20F2N4O5S2/c21-16-6-5-14(13-17(16)22)33(30,31)26-11-9-25(10-12-26)19(27)7-8-23-20-15-3-1-2-4-18(15)32(28,29)24-20/h1-6,13H,7-12H2,(H,23,24)
InChIKeyOVSMGMGIFPRPHR-UHFFFAOYSA-N
MW498.53 g/mol
LogP0.93
Rot. Bonds5

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (PubChem CID 135585112) has the molecular formula C20H20F2N4O5S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
PubChem CID135585112
Molecular FormulaC20H20F2N4O5S2
Molecular Weight498.53 g/mol
Exact Mass498.08
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20F2N4O5S2/c21-16-6-5-14(13-17(16)22)33(30,31)26-11-9-25(10-12-26)19(27)7-8-23-20-15-3-1-2-4-18(15)32(28,29)24-20/h1-6,13H,7-12H2,(H,23,24)
InChIKeyOVSMGMGIFPRPHR-UHFFFAOYSA-N
XLogP0.93
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (CID 135585112) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The InChIKey is OVSMGMGIFPRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O5S2/c21-16-6-5-14(13-17(16)22)33(30,31)26-11-9-25(10-12-26)19(27)7-8-23-20-15-3-1-2-4-18(15)32(28,29)24-20/h1-6,13H,7-12H2,(H,23,24).
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one has a molecular weight of 498.53 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is sourced from PubChem (CID 135585112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).