methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate

C19H19NO6S3 — CID 22041455

IUPACmethyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(C)cc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H19NO6S3/c1-11-5-8-16-14(9-11)12(2)19(27-16)29(24,25)20-15-7-6-13(18(21)26-3)10-17(15)28(4,22)23/h5-10,20H,1-4H3
InChIKeyIUFSBHWVVCGHPE-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.51
Rot. Bonds5

About methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate

methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate (PubChem CID 22041455) has the molecular formula C19H19NO6S3 and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
PubChem CID22041455
Molecular FormulaC19H19NO6S3
Molecular Weight453.56 g/mol
Exact Mass453.04
IUPAC Namemethyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(C)cc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H19NO6S3/c1-11-5-8-16-14(9-11)12(2)19(27-16)29(24,25)20-15-7-6-13(18(21)26-3)10-17(15)28(4,22)23/h5-10,20H,1-4H3
InChIKeyIUFSBHWVVCGHPE-UHFFFAOYSA-N
XLogP3.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate (CID 22041455) is methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate is COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(C)cc3c2C)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
The InChIKey is IUFSBHWVVCGHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S3/c1-11-5-8-16-14(9-11)12(2)19(27-16)29(24,25)20-15-7-6-13(18(21)26-3)10-17(15)28(4,22)23/h5-10,20H,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate?
methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate has a molecular weight of 453.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylbenzoate is sourced from PubChem (CID 22041455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).