methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

C20H15BrF7NO5S — CID 167097218

IUPACmethyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(Br)ccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C20H15BrF7NO5S/c1-3-35(32,33)15-9-11(21)5-6-12(15)16(30)29-14-7-4-10(8-13(14)17(31)34-2)18(22,19(23,24)25)20(26,27)28/h4-9H,3H2,1-2H3,(H,29,30)
InChIKeyQVHHFIHUNVMFGK-UHFFFAOYSA-N
MW594.30 g/mol
LogP5.57
Rot. Bonds6

About methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (PubChem CID 167097218) has the molecular formula C20H15BrF7NO5S and a molecular weight of 594.30 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
PubChem CID167097218
Molecular FormulaC20H15BrF7NO5S
Molecular Weight594.30 g/mol
Exact Mass592.97
IUPAC Namemethyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(Br)ccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C20H15BrF7NO5S/c1-3-35(32,33)15-9-11(21)5-6-12(15)16(30)29-14-7-4-10(8-13(14)17(31)34-2)18(22,19(23,24)25)20(26,27)28/h4-9H,3H2,1-2H3,(H,29,30)
InChIKeyQVHHFIHUNVMFGK-UHFFFAOYSA-N
XLogP5.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate with MolForge

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Related Compounds

methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
CID 167097312
methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate
CID 166682358
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid
CID 165362497
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
dimethyl 2-[(2-propylsulfonylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 17224739
methyl 3-[(5-bromo-2-ethoxybenzoyl)amino]-2-methylbenzoate
CID 17341933
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The IUPAC name of methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (CID 167097218) is methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The canonical SMILES for methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is CCS(=O)(=O)c1cc(Br)ccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The InChIKey is QVHHFIHUNVMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF7NO5S/c1-3-35(32,33)15-9-11(21)5-6-12(15)16(30)29-14-7-4-10(8-13(14)17(31)34-2)18(22,19(23,24)25)20(26,27)28/h4-9H,3H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate has a molecular weight of 594.30 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is sourced from PubChem (CID 167097218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).