2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid

C20H23BrN2O7S — CID 10436543

IUPAC2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H23BrN2O7S/c1-29-11-9-23(10-12-30-2)31(27,28)16-6-3-14(4-7-16)19(24)22-18-8-5-15(21)13-17(18)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyRFARYVQJZDNVPQ-UHFFFAOYSA-N
MW515.38 g/mol
LogP2.68
Rot. Bonds11

About 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid

2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid (PubChem CID 10436543) has the molecular formula C20H23BrN2O7S and a molecular weight of 515.38 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid
PubChem CID10436543
Molecular FormulaC20H23BrN2O7S
Molecular Weight515.38 g/mol
Exact Mass514.04
IUPAC Name2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H23BrN2O7S/c1-29-11-9-23(10-12-30-2)31(27,28)16-6-3-14(4-7-16)19(24)22-18-8-5-15(21)13-17(18)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyRFARYVQJZDNVPQ-UHFFFAOYSA-N
XLogP2.68
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid?
The IUPAC name of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid (CID 10436543) is 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid?
The InChIKey is RFARYVQJZDNVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O7S/c1-29-11-9-23(10-12-30-2)31(27,28)16-6-3-14(4-7-16)19(24)22-18-8-5-15(21)13-17(18)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid?
2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid has a molecular weight of 515.38 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-bromobenzoic acid is sourced from PubChem (CID 10436543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).