2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid

C14H19BrN2O7S — CID 90774089

IUPAC2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
SMILESCOc1ccc(Br)cc1N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrN2O7S/c1-14(2,3)24-13(20)16-25(21,22)17(8-12(18)19)10-7-9(15)5-6-11(10)23-4/h5-7H,8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyQEOWXRRVUQJJMX-UHFFFAOYSA-N
MW439.28 g/mol
LogP2.12
Rot. Bonds6

About 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid

2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid (PubChem CID 90774089) has the molecular formula C14H19BrN2O7S and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
PubChem CID90774089
Molecular FormulaC14H19BrN2O7S
Molecular Weight439.28 g/mol
Exact Mass438.01
IUPAC Name2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
SMILESCOc1ccc(Br)cc1N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrN2O7S/c1-14(2,3)24-13(20)16-25(21,22)17(8-12(18)19)10-7-9(15)5-6-11(10)23-4/h5-7H,8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyQEOWXRRVUQJJMX-UHFFFAOYSA-N
XLogP2.12
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982
2-[(5-bromo-2-methoxyphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 60827550
2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
CID 91137740
methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
CID 177278707
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7009097
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The IUPAC name of 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid (CID 90774089) is 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The canonical SMILES for 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid is COc1ccc(Br)cc1N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The InChIKey is QEOWXRRVUQJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O7S/c1-14(2,3)24-13(20)16-25(21,22)17(8-12(18)19)10-7-9(15)5-6-11(10)23-4/h5-7H,8H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid has a molecular weight of 439.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid is sourced from PubChem (CID 90774089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).