1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

C13H16ClNO5S — CID 115445500

IUPAC1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClNO5S/c1-20-10-7-9(14)3-4-11(10)21(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyWPDYGEXDMSXYDM-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.88
Rot. Bonds6

About 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445500) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445500
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClNO5S/c1-20-10-7-9(14)3-4-11(10)21(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyWPDYGEXDMSXYDM-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445428
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445482
4-chloro-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 43501996
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433200
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
ethyl 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 54921408
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445500) is 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is COc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WPDYGEXDMSXYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-10-7-9(14)3-4-11(10)21(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).