1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid

C14H16N2O4S — CID 115445386

IUPAC1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(CS(=O)(=O)NCC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H16N2O4S/c15-8-11-2-4-12(5-3-11)9-21(19,20)16-10-14(13(17)18)6-1-7-14/h2-5,16H,1,6-7,9-10H2,(H,17,18)
InChIKeyLCMLEHNWLVCALP-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.23
Rot. Bonds6

About 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445386) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445386
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(CS(=O)(=O)NCC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H16N2O4S/c15-8-11-2-4-12(5-3-11)9-21(19,20)16-10-14(13(17)18)6-1-7-14/h2-5,16H,1,6-7,9-10H2,(H,17,18)
InChIKeyLCMLEHNWLVCALP-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)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445360
1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 153387625
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450275
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
1-[[(2-cyanophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312082
1-[(methylsulfonylmethylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 82843118
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
CID 83110980
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311052

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445386) is 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(CS(=O)(=O)NCC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LCMLEHNWLVCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-8-11-2-4-12(5-3-11)9-21(19,20)16-10-14(13(17)18)6-1-7-14/h2-5,16H,1,6-7,9-10H2,(H,17,18).
What are the key properties of 1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-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-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).