1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid

C14H16N2O4S — CID 115445360

IUPAC1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1CS(=O)(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O4S/c15-8-11-4-1-2-5-12(11)9-21(19,20)16-10-14(13(17)18)6-3-7-14/h1-2,4-5,16H,3,6-7,9-10H2,(H,17,18)
InChIKeyLTBTZEBLZVILSL-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.23
Rot. Bonds6

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

1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445360) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445360
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1CS(=O)(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O4S/c15-8-11-4-1-2-5-12(11)9-21(19,20)16-10-14(13(17)18)6-3-7-14/h1-2,4-5,16H,3,6-7,9-10H2,(H,17,18)
InChIKeyLTBTZEBLZVILSL-UHFFFAOYSA-N
XLogP1.23
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(benzylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445364
1-[[(2-cyanophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312082
1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
1-(2-cyanophenyl)-N-[(1-ethylcyclopentyl)methyl]methanesulfonamide
CID 103830233
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-(2-cyanophenyl)-N-[(2-hydroxycyclohexyl)methyl]methanesulfonamide
CID 64912022
2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 43080450
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445360) is 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid is N#Cc1ccccc1CS(=O)(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LTBTZEBLZVILSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-8-11-4-1-2-5-12(11)9-21(19,20)16-10-14(13(17)18)6-3-7-14/h1-2,4-5,16H,3,6-7,9-10H2,(H,17,18).
What are the key properties of 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).