2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

C12H13ClF3NO4S2 — CID 3856640

IUPAC2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO4S2/c1-22-5-4-9(11(18)19)17-23(20,21)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)
InChIKeyNFYOXOIDASVLEH-UHFFFAOYSA-N
MW391.82 g/mol
LogP2.84
Rot. Bonds7

About 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3856640) has the molecular formula C12H13ClF3NO4S2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID3856640
Molecular FormulaC12H13ClF3NO4S2
Molecular Weight391.82 g/mol
Exact Mass390.99
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO4S2/c1-22-5-4-9(11(18)19)17-23(20,21)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)
InChIKeyNFYOXOIDASVLEH-UHFFFAOYSA-N
XLogP2.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 8802505
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (CID 3856640) is 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NFYOXOIDASVLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO4S2/c1-22-5-4-9(11(18)19)17-23(20,21)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 391.82 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3856640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).