3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid

C12H17FN2O6S2 — CID 120613630

IUPAC3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
SMILESCN(CCS(=O)(=O)NCCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2O6S2/c1-15(8-9-22(18,19)14-7-6-12(16)17)23(20,21)11-4-2-10(13)3-5-11/h2-5,14H,6-9H2,1H3,(H,16,17)
InChIKeyOJFHUWQFHMYARQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP-0.16
Rot. Bonds9

About 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid

3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid (PubChem CID 120613630) has the molecular formula C12H17FN2O6S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
PubChem CID120613630
Molecular FormulaC12H17FN2O6S2
Molecular Weight368.41 g/mol
Exact Mass368.05
IUPAC Name3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
SMILESCN(CCS(=O)(=O)NCCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2O6S2/c1-15(8-9-22(18,19)14-7-6-12(16)17)23(20,21)11-4-2-10(13)3-5-11/h2-5,14H,6-9H2,1H3,(H,16,17)
InChIKeyOJFHUWQFHMYARQ-UHFFFAOYSA-N
XLogP-0.16
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid
CID 122070155
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
CID 119241419
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
CID 119911146
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
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N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 63396604
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid (CID 120613630) is 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid is CN(CCS(=O)(=O)NCCC(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid?
The InChIKey is OJFHUWQFHMYARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O6S2/c1-15(8-9-22(18,19)14-7-6-12(16)17)23(20,21)11-4-2-10(13)3-5-11/h2-5,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid?
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid has a molecular weight of 368.41 g/mol, XLogP of -0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid is sourced from PubChem (CID 120613630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).