methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate

C17H14ClNO4S2 — CID 56941887

IUPACmethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C17H14ClNO4S2/c1-10-14-9-12(18)6-7-15(14)24-17(10)25(21,22)19-13-5-3-4-11(8-13)16(20)23-2/h3-9,19H,1-2H3
InChIKeyZLBHXMKNUSHLCO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.45
Rot. Bonds4

About methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate

methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 56941887) has the molecular formula C17H14ClNO4S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
PubChem CID56941887
Molecular FormulaC17H14ClNO4S2
Molecular Weight395.89 g/mol
Exact Mass395.01
IUPAC Namemethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C17H14ClNO4S2/c1-10-14-9-12(18)6-7-15(14)24-17(10)25(21,22)19-13-5-3-4-11(8-13)16(20)23-2/h3-9,19H,1-2H3
InChIKeyZLBHXMKNUSHLCO-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 66799823
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 67219628
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 11698821
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
CID 43405556
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate (CID 56941887) is methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1.
What is the InChIKey of methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is ZLBHXMKNUSHLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S2/c1-10-14-9-12(18)6-7-15(14)24-17(10)25(21,22)19-13-5-3-4-11(8-13)16(20)23-2/h3-9,19H,1-2H3.
What are the key properties of methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 395.89 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 56941887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).