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

C20H21NO4S2 — CID 66799792

IUPACmethyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)c1
InChIInChI=1S/C20H21NO4S2/c1-12(2)14-8-9-18-17(11-14)13(3)20(26-18)27(23,24)21-16-7-5-6-15(10-16)19(22)25-4/h5-12,21H,1-4H3
InChIKeyDQSMMMTWUVJPIV-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.92
Rot. Bonds5

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

methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 66799792) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate
PubChem CID66799792
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Namemethyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)c1
InChIInChI=1S/C20H21NO4S2/c1-12(2)14-8-9-18-17(11-14)13(3)20(26-18)27(23,24)21-16-7-5-6-15(10-16)19(22)25-4/h5-12,21H,1-4H3
InChIKeyDQSMMMTWUVJPIV-UHFFFAOYSA-N
XLogP4.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate (CID 66799792) is methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)c1.
What is the InChIKey of methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is DQSMMMTWUVJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-12(2)14-8-9-18-17(11-14)13(3)20(26-18)27(23,24)21-16-7-5-6-15(10-16)19(22)25-4/h5-12,21H,1-4H3.
What are the key properties of methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 403.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 66799792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).