4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid

C13H17NO5S — CID 102694792

IUPAC4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C13H17NO5S/c1-13(2)7-11(13)14-20(17,18)10-5-4-8(12(15)16)6-9(10)19-3/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyCSHQRDIIFDVVRJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.47
Rot. Bonds5

About 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid

4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid (PubChem CID 102694792) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
PubChem CID102694792
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C13H17NO5S/c1-13(2)7-11(13)14-20(17,18)10-5-4-8(12(15)16)6-9(10)19-3/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyCSHQRDIIFDVVRJ-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480
4-[(3-ethoxyspiro[3.3]heptan-1-yl)sulfamoyl]-3-methoxybenzoic acid
CID 136549077
3-methoxy-4-[(5-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 106185328
3-methoxy-4-[(2,4,5-trimethyloxolan-3-yl)sulfamoyl]benzoic acid
CID 146107866
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid (CID 102694792) is 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC1(C)C.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid?
The InChIKey is CSHQRDIIFDVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2)7-11(13)14-20(17,18)10-5-4-8(12(15)16)6-9(10)19-3/h4-6,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid?
4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid is sourced from PubChem (CID 102694792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).