2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C16H20ClFN2O4S — CID 122071775

IUPAC2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H20ClFN2O4S/c17-14-5-11(18)3-4-15(14)25(23,24)19-12-6-13(7-12)20(9-16(21)22)8-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2,(H,21,22)
InChIKeyPTNXNSXQHMWULO-UHFFFAOYSA-N
MW390.86 g/mol
LogP2.09
Rot. Bonds8

About 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122071775) has the molecular formula C16H20ClFN2O4S and a molecular weight of 390.86 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122071775
Molecular FormulaC16H20ClFN2O4S
Molecular Weight390.86 g/mol
Exact Mass390.08
IUPAC Name2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H20ClFN2O4S/c17-14-5-11(18)3-4-15(14)25(23,24)19-12-6-13(7-12)20(9-16(21)22)8-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2,(H,21,22)
InChIKeyPTNXNSXQHMWULO-UHFFFAOYSA-N
XLogP2.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071751
2-[cyclopropylmethyl-[3-[(3-fluoro-2-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071868
2-[cyclopropylmethyl-[3-(thiophen-3-ylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122072028
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071896
2-[cyclopropylmethyl-[3-[(4-methylthiophen-2-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122072051
2-[cyclopropylmethyl-[3-[(4-propan-2-ylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071721
2-[cyclopropylmethyl-[3-[(4-ethoxyphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071739
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[(2-chloro-4-fluorophenyl)sulfonyl-cyclopentylamino]acetic acid
CID 60829976
2-[cyclopropylmethyl-[3-(4-fluorobutylsulfonylamino)cyclobutyl]amino]acetic acid
CID 122072023
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
2-[cyclopropylmethyl-[3-[[cyclopropylmethyl(methyl)sulfamoyl]amino]cyclobutyl]amino]acetic acid
CID 122071838

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122071775) is 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is PTNXNSXQHMWULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O4S/c17-14-5-11(18)3-4-15(14)25(23,24)19-12-6-13(7-12)20(9-16(21)22)8-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2,(H,21,22).
What are the key properties of 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 390.86 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122071775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).