3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid

C13H16ClNO5S — CID 166273610

IUPAC3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)c2ccc(Cl)cc2)CC(C(=O)O)C1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(6-9(7-13)12(16)17)8-15-21(18,19)11-4-2-10(14)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyPCHZJOWVJFVNAY-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.50
Rot. Bonds6

About 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid

3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid (PubChem CID 166273610) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid
PubChem CID166273610
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)c2ccc(Cl)cc2)CC(C(=O)O)C1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(6-9(7-13)12(16)17)8-15-21(18,19)11-4-2-10(14)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyPCHZJOWVJFVNAY-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
CID 166273611
N-(1-adamantylmethyl)-4-chlorobenzenesulfonamide
CID 19575240
methyl 2-[4-[1-[[(4-chlorophenyl)sulfonylamino]methyl]cyclopropyl]phenyl]acetate
CID 18999568
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
CID 97414750
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
CID 162054654
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114758607
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 112995974
4-cyano-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 103990185
methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid (CID 166273610) is 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid is COC1(CNS(=O)(=O)c2ccc(Cl)cc2)CC(C(=O)O)C1.
What is the InChIKey of 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid?
The InChIKey is PCHZJOWVJFVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-13(6-9(7-13)12(16)17)8-15-21(18,19)11-4-2-10(14)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid?
3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166273610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).