N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C23H27FN4O3S — CID 55479993

IUPACN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN4O3S/c1-16-12-17(2)14-20(13-16)28-22(15-18(3)26-28)25-23(29)6-5-11-27(4)32(30,31)21-9-7-19(24)8-10-21/h7-10,12-15H,5-6,11H2,1-4H3,(H,25,29)
InChIKeyZURACKHLGQKDBK-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.98
Rot. Bonds8

About N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 55479993) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID55479993
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN4O3S/c1-16-12-17(2)14-20(13-16)28-22(15-18(3)26-28)25-23(29)6-5-11-27(4)32(30,31)21-9-7-19(24)8-10-21/h7-10,12-15H,5-6,11H2,1-4H3,(H,25,29)
InChIKeyZURACKHLGQKDBK-UHFFFAOYSA-N
XLogP3.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 55479993) is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is ZURACKHLGQKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-16-12-17(2)14-20(13-16)28-22(15-18(3)26-28)25-23(29)6-5-11-27(4)32(30,31)21-9-7-19(24)8-10-21/h7-10,12-15H,5-6,11H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 458.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 55479993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).