1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

C13H17NO6S — CID 81165222

IUPAC1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C13H17NO6S/c1-19-10-5-4-9(8-11(10)20-2)21(17,18)14-13(12(15)16)6-3-7-13/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyUSTOFSAMKSKPPY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.99
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 81165222) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID81165222
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C13H17NO6S/c1-19-10-5-4-9(8-11(10)20-2)21(17,18)14-13(12(15)16)6-3-7-13/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyUSTOFSAMKSKPPY-UHFFFAOYSA-N
XLogP0.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 974157
1-[(3-bromo-4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 106605170
1-[(3-fluoro-4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361594
1-[(4-carbamoylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172930
1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679392
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
1-[(4-bromo-3-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 103862710
1-[(4-phenoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679369
1-[(3-fluorophenyl)sulfonylamino]cycloheptane-1-carboxylic acid
CID 43341837
1-[[4-(2-methylphenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 44669131

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (CID 81165222) is 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is COc1ccc(S(=O)(=O)NC2(C(=O)O)CCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is USTOFSAMKSKPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-10-5-4-9(8-11(10)20-2)21(17,18)14-13(12(15)16)6-3-7-13/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81165222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).