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

C17H14BrNO4S2 — CID 66799823

IUPACmethyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C17H14BrNO4S2/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
InChIKeyMQQSHLZIURYGTB-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.56
Rot. Bonds4

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

methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 66799823) has the molecular formula C17H14BrNO4S2 and a molecular weight of 440.34 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
PubChem CID66799823
Molecular FormulaC17H14BrNO4S2
Molecular Weight440.34 g/mol
Exact Mass438.95
IUPAC Namemethyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C17H14BrNO4S2/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
InChIKeyMQQSHLZIURYGTB-UHFFFAOYSA-N
XLogP4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
CID 43405556
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943438
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
CID 106273151
methyl 3-[(5-bromo-2-methylbenzoyl)amino]benzoate
CID 65311803
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
3,5-dimethyl-N-[3-(2H-tetrazol-5-yl)phenyl]-1-benzothiophene-2-sulfonamide
CID 56941162

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate (CID 66799823) is methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1.
What is the InChIKey of methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is MQQSHLZIURYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S2/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-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate?
methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 440.34 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 66799823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).