5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole

C18H17F2N3O4S3 — CID 46179883

IUPAC5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2s1
InChIInChI=1S/C18H17F2N3O4S3/c1-12-21-16-11-13(5-6-17(16)28-12)29(24,25)22-7-9-23(10-8-22)30(26,27)18-14(19)3-2-4-15(18)20/h2-6,11H,7-10H2,1H3
InChIKeyRPGCODREHFEDAI-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.58
Rot. Bonds4

About 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole

5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole (PubChem CID 46179883) has the molecular formula C18H17F2N3O4S3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
PubChem CID46179883
Molecular FormulaC18H17F2N3O4S3
Molecular Weight473.55 g/mol
Exact Mass473.03
IUPAC Name5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2s1
InChIInChI=1S/C18H17F2N3O4S3/c1-12-21-16-11-13(5-6-17(16)28-12)29(24,25)22-7-9-23(10-8-22)30(26,27)18-14(19)3-2-4-15(18)20/h2-6,11H,7-10H2,1H3
InChIKeyRPGCODREHFEDAI-UHFFFAOYSA-N
XLogP2.58
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole (CID 46179883) is 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole is Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2s1.
What is the InChIKey of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The InChIKey is RPGCODREHFEDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S3/c1-12-21-16-11-13(5-6-17(16)28-12)29(24,25)22-7-9-23(10-8-22)30(26,27)18-14(19)3-2-4-15(18)20/h2-6,11H,7-10H2,1H3.
What are the key properties of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole has a molecular weight of 473.55 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 46179883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).