4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid

C13H17NO6S — CID 102695513

IUPAC4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17NO6S/c1-20-10-7-9(12(15)16)3-4-11(10)21(18,19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyNLDJIPSEOXYKNF-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds6

About 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid

4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid (PubChem CID 102695513) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
PubChem CID102695513
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17NO6S/c1-20-10-7-9(12(15)16)3-4-11(10)21(18,19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyNLDJIPSEOXYKNF-UHFFFAOYSA-N
XLogP0.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
CID 115753878
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 81457711
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate
CID 115754031
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
CID 45422378
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid (CID 102695513) is 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCC1(O)CCC1.
What is the InChIKey of 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid?
The InChIKey is NLDJIPSEOXYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-10-7-9(12(15)16)3-4-11(10)21(18,19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid?
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid is sourced from PubChem (CID 102695513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).