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

C14H21FN2O6S2 — CID 122070155

IUPAC2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H21FN2O6S2/c1-3-4-13(14(18)19)16-24(20,21)10-9-17(2)25(22,23)12-7-5-11(15)6-8-12/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyNEJBMRTZBQPDLF-UHFFFAOYSA-N
MW396.46 g/mol
LogP0.62
Rot. Bonds10

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

2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid (PubChem CID 122070155) has the molecular formula C14H21FN2O6S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid
PubChem CID122070155
Molecular FormulaC14H21FN2O6S2
Molecular Weight396.46 g/mol
Exact Mass396.08
IUPAC Name2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H21FN2O6S2/c1-3-4-13(14(18)19)16-24(20,21)10-9-17(2)25(22,23)12-7-5-11(15)6-8-12/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyNEJBMRTZBQPDLF-UHFFFAOYSA-N
XLogP0.62
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
CID 120613630
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675
N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 63396604
2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
CID 62478270
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-2-(3,3-dimethylbutylsulfonylamino)pentanoic acid
CID 104934822
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid (CID 122070155) is 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid is CCCC(NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid?
The InChIKey is NEJBMRTZBQPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O6S2/c1-3-4-13(14(18)19)16-24(20,21)10-9-17(2)25(22,23)12-7-5-11(15)6-8-12/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid?
2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid has a molecular weight of 396.46 g/mol, XLogP of 0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid is sourced from PubChem (CID 122070155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).