N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

C23H28FN3O2S — CID 11743386

IUPACN-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
SMILESCC(C)C(C(C)C)N(Cc1cnc[nH]1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3O2S/c1-16(2)23(17(3)4)27(14-21-13-25-15-26-21)30(28,29)22-11-7-19(8-12-22)18-5-9-20(24)10-6-18/h5-13,15-17,23H,14H2,1-4H3,(H,25,26)
InChIKeyIFKRSYJLBQQNGT-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.09
Rot. Bonds8

About N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide (PubChem CID 11743386) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
PubChem CID11743386
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC NameN-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
SMILESCC(C)C(C(C)C)N(Cc1cnc[nH]1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3O2S/c1-16(2)23(17(3)4)27(14-21-13-25-15-26-21)30(28,29)22-11-7-19(8-12-22)18-5-9-20(24)10-6-18/h5-13,15-17,23H,14H2,1-4H3,(H,25,26)
InChIKeyIFKRSYJLBQQNGT-UHFFFAOYSA-N
XLogP5.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide (CID 11743386) is N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide is CC(C)C(C(C)C)N(Cc1cnc[nH]1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is IFKRSYJLBQQNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-16(2)23(17(3)4)27(14-21-13-25-15-26-21)30(28,29)22-11-7-19(8-12-22)18-5-9-20(24)10-6-18/h5-13,15-17,23H,14H2,1-4H3,(H,25,26).
What are the key properties of N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 429.56 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 11743386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).