2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid

C19H27F3N2O6S — CID 171927954

IUPAC2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CN(C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-3-4-5-6-14-7-9-15(10-8-14)24(22,23)18-17(11-16(20)21)12-19(2)13-17;3-2(4,5)1(6)7/h7-10,18H,3-6,11-13H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyJOGOXYIWTVWVKO-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.49
Rot. Bonds9

About 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 171927954) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID171927954
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Name2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CN(C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-3-4-5-6-14-7-9-15(10-8-14)24(22,23)18-17(11-16(20)21)12-19(2)13-17;3-2(4,5)1(6)7/h7-10,18H,3-6,11-13H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyJOGOXYIWTVWVKO-UHFFFAOYSA-N
XLogP2.49
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 171927954) is 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid is CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CN(C)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JOGOXYIWTVWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-3-4-5-6-14-7-9-15(10-8-14)24(22,23)18-17(11-16(20)21)12-19(2)13-17;3-2(4,5)1(6)7/h7-10,18H,3-6,11-13H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-[(4-pentylphenyl)sulfonylamino]azetidin-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).