6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C16H14ClNO5S2 — CID 70046364

IUPAC6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C16H14ClNO5S2/c1-9(2)13-7-12(8-14-15(13)16(19)18-25(14,22)23)24(20,21)11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19)
InChIKeyYJPZZXCGNNJAAW-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.73
Rot. Bonds3

About 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 70046364) has the molecular formula C16H14ClNO5S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID70046364
Molecular FormulaC16H14ClNO5S2
Molecular Weight399.88 g/mol
Exact Mass399.00
IUPAC Name6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C16H14ClNO5S2/c1-9(2)13-7-12(8-14-15(13)16(19)18-25(14,22)23)24(20,21)11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19)
InChIKeyYJPZZXCGNNJAAW-UHFFFAOYSA-N
XLogP2.73
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 70046364) is 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is CC(C)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is YJPZZXCGNNJAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S2/c1-9(2)13-7-12(8-14-15(13)16(19)18-25(14,22)23)24(20,21)11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19).
What are the key properties of 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 399.88 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 70046364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).