5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid

C12H11ClN2O5S — CID 43614478

IUPAC5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc[nH]c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H11ClN2O5S/c1-20-11-5-10(9(13)4-8(11)12(16)17)15-21(18,19)7-2-3-14-6-7/h2-6,14-15H,1H3,(H,16,17)
InChIKeyVBGJVCUCUWJMCC-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.18
Rot. Bonds5

About 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid

5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid (PubChem CID 43614478) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
PubChem CID43614478
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc[nH]c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H11ClN2O5S/c1-20-11-5-10(9(13)4-8(11)12(16)17)15-21(18,19)7-2-3-14-6-7/h2-6,14-15H,1H3,(H,16,17)
InChIKeyVBGJVCUCUWJMCC-UHFFFAOYSA-N
XLogP2.18
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
5-methyl-2-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43294353
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455915
5-[(3-chloro-2-methoxyphenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56798970
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole
CID 67947256
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid (CID 43614478) is 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid is COc1cc(NS(=O)(=O)c2cc[nH]c2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The InChIKey is VBGJVCUCUWJMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c1-20-11-5-10(9(13)4-8(11)12(16)17)15-21(18,19)7-2-3-14-6-7/h2-6,14-15H,1H3,(H,16,17).
What are the key properties of 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid has a molecular weight of 330.75 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 43614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).