1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid

C15H21NO4S — CID 115445689

IUPAC1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCCCS(=O)(=O)c1ccccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO4S/c1-2-10-21(19,20)13-7-4-3-6-12(13)16-11-15(14(17)18)8-5-9-15/h3-4,6-7,16H,2,5,8-11H2,1H3,(H,17,18)
InChIKeyQOCFRTNUGXFHGX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.54
Rot. Bonds7

About 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid

1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445689) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115445689
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCCCS(=O)(=O)c1ccccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO4S/c1-2-10-21(19,20)13-7-4-3-6-12(13)16-11-15(14(17)18)8-5-9-15/h3-4,6-7,16H,2,5,8-11H2,1H3,(H,17,18)
InChIKeyQOCFRTNUGXFHGX-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-sulfamoylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436037
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-ethyl-2-propylsulfonylaniline
CID 43453634
1-(2-ethylsulfonylanilino)cyclobutane-1-carboxylic acid
CID 81164243
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
N-[1-(aminomethyl)cyclohexyl]-2-propylsulfonylaniline
CID 63761232
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246413

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid (CID 115445689) is 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid is CCCS(=O)(=O)c1ccccc1NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is QOCFRTNUGXFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-10-21(19,20)13-7-4-3-6-12(13)16-11-15(14(17)18)8-5-9-15/h3-4,6-7,16H,2,5,8-11H2,1H3,(H,17,18).
What are the key properties of 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propylsulfonylanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).