5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid

C11H14ClNO5S — CID 60860077

IUPAC5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
SMILESCOc1cc(NS(=O)(=O)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H14ClNO5S/c1-6(2)19(16,17)13-9-5-10(18-3)7(11(14)15)4-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChIKeyYEJINGJGGYGOID-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.20
Rot. Bonds5

About 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid

5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid (PubChem CID 60860077) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
PubChem CID60860077
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
SMILESCOc1cc(NS(=O)(=O)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H14ClNO5S/c1-6(2)19(16,17)13-9-5-10(18-3)7(11(14)15)4-8(9)12/h4-6,13H,1-3H3,(H,14,15)
InChIKeyYEJINGJGGYGOID-UHFFFAOYSA-N
XLogP2.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455915
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43614478
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid (CID 60860077) is 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid is COc1cc(NS(=O)(=O)C(C)C)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid?
The InChIKey is YEJINGJGGYGOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-6(2)19(16,17)13-9-5-10(18-3)7(11(14)15)4-8(9)12/h4-6,13H,1-3H3,(H,14,15).
What are the key properties of 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid?
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid has a molecular weight of 307.76 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 60860077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).