4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid

C19H23FN2O6S2 — CID 71945610

IUPAC4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O6S2/c1-13-6-11-17(29(25,26)21-12-4-5-18(23)24)14(2)19(13)22(3)30(27,28)16-9-7-15(20)8-10-16/h6-11,21H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyZNOHDFACKBVSES-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.41
Rot. Bonds9

About 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid

4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid (PubChem CID 71945610) has the molecular formula C19H23FN2O6S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
PubChem CID71945610
Molecular FormulaC19H23FN2O6S2
Molecular Weight458.53 g/mol
Exact Mass458.10
IUPAC Name4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O6S2/c1-13-6-11-17(29(25,26)21-12-4-5-18(23)24)14(2)19(13)22(3)30(27,28)16-9-7-15(20)8-10-16/h6-11,21H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyZNOHDFACKBVSES-UHFFFAOYSA-N
XLogP2.41
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate
CID 7730632
3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylbenzenesulfonamide
CID 2947972
2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid
CID 69306956
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
CID 18590180
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
6-[(4-fluorophenyl)sulfonylamino]-4,4-dimethylhexanoic acid
CID 65285413
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
CID 120613630
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid (CID 71945610) is 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NCCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid?
The InChIKey is ZNOHDFACKBVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O6S2/c1-13-6-11-17(29(25,26)21-12-4-5-18(23)24)14(2)19(13)22(3)30(27,28)16-9-7-15(20)8-10-16/h6-11,21H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid?
4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid has a molecular weight of 458.53 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 71945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).