4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid

C12H13F4NO4S — CID 122069952

IUPAC4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F4NO4S/c1-5(2)3-8(12(18)19)17-22(20,21)11-9(15)6(13)4-7(14)10(11)16/h4-5,8,17H,3H2,1-2H3,(H,18,19)
InChIKeyWSYFMVNEPOHKPN-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.02
Rot. Bonds6

About 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid

4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid (PubChem CID 122069952) has the molecular formula C12H13F4NO4S and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
PubChem CID122069952
Molecular FormulaC12H13F4NO4S
Molecular Weight343.30 g/mol
Exact Mass343.05
IUPAC Name4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F4NO4S/c1-5(2)3-8(12(18)19)17-22(20,21)11-9(15)6(13)4-7(14)10(11)16/h4-5,8,17H,3H2,1-2H3,(H,18,19)
InChIKeyWSYFMVNEPOHKPN-UHFFFAOYSA-N
XLogP2.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069300
(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid (CID 122069952) is 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid is CC(C)CC(NS(=O)(=O)c1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid?
The InChIKey is WSYFMVNEPOHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO4S/c1-5(2)3-8(12(18)19)17-22(20,21)11-9(15)6(13)4-7(14)10(11)16/h4-5,8,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid?
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid has a molecular weight of 343.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 122069952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).