N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide

C25H30FN5O3S — CID 5309115

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C25H30FN5O3S/c1-18-5-9-23(10-6-18)31(35(33,34)25-19(2)27-28(4)20(25)3)17-24(32)30-15-13-29(14-16-30)22-11-7-21(26)8-12-22/h5-12H,13-17H2,1-4H3
InChIKeyKBHPQSUTBQQOSG-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.03
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide (PubChem CID 5309115) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
PubChem CID5309115
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C25H30FN5O3S/c1-18-5-9-23(10-6-18)31(35(33,34)25-19(2)27-28(4)20(25)3)17-24(32)30-15-13-29(14-16-30)22-11-7-21(26)8-12-22/h5-12H,13-17H2,1-4H3
InChIKeyKBHPQSUTBQQOSG-UHFFFAOYSA-N
XLogP3.03
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide (CID 5309115) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide is Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide?
The InChIKey is KBHPQSUTBQQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-18-5-9-23(10-6-18)31(35(33,34)25-19(2)27-28(4)20(25)3)17-24(32)30-15-13-29(14-16-30)22-11-7-21(26)8-12-22/h5-12H,13-17H2,1-4H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 5309115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).