6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid

C18H16ClNO6S3 — CID 141048962

IUPAC6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
SMILESCC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C18H16ClNO6S3/c1-9-14-8-12(19)4-7-16(14)27-18(9)28(22,23)20-15-6-5-13(11(3)21)17(10(15)2)29(24,25)26/h4-8,20H,1-3H3,(H,24,25,26)
InChIKeyOMWXHGLESJPLQB-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.42
Rot. Bonds5

About 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid

6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid (PubChem CID 141048962) has the molecular formula C18H16ClNO6S3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
PubChem CID141048962
Molecular FormulaC18H16ClNO6S3
Molecular Weight473.98 g/mol
Exact Mass472.98
IUPAC Name6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
SMILESCC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C18H16ClNO6S3/c1-9-14-8-12(19)4-7-16(14)27-18(9)28(22,23)20-15-6-5-13(11(3)21)17(10(15)2)29(24,25)26/h4-8,20H,1-3H3,(H,24,25,26)
InChIKeyOMWXHGLESJPLQB-UHFFFAOYSA-N
XLogP4.42
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 123189508
N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 10366027

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid?
The IUPAC name of 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid (CID 141048962) is 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid is CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(C)c1S(=O)(=O)O.
What is the InChIKey of 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid?
The InChIKey is OMWXHGLESJPLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6S3/c1-9-14-8-12(19)4-7-16(14)27-18(9)28(22,23)20-15-6-5-13(11(3)21)17(10(15)2)29(24,25)26/h4-8,20H,1-3H3,(H,24,25,26).
What are the key properties of 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid?
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid has a molecular weight of 473.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 141048962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).