N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

C27H28FN3O3S — CID 4805287

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C27H28FN3O3S/c1-18-15-19(2)26(20(3)16-18)35(33,34)30(17-22-11-13-23(28)14-12-22)25-21(4)29(5)31(27(25)32)24-9-7-6-8-10-24/h6-16H,17H2,1-5H3
InChIKeyWTNMYWYFIPWOTQ-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.94
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 4805287) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID4805287
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIInChI=1S/C27H28FN3O3S/c1-18-15-19(2)26(20(3)16-18)35(33,34)30(17-22-11-13-23(28)14-12-22)25-21(4)29(5)31(27(25)32)24-9-7-6-8-10-24/h6-16H,17H2,1-5H3
InChIKeyWTNMYWYFIPWOTQ-UHFFFAOYSA-N
XLogP4.94
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (CID 4805287) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is WTNMYWYFIPWOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-18-15-19(2)26(20(3)16-18)35(33,34)30(17-22-11-13-23(28)14-12-22)25-21(4)29(5)31(27(25)32)24-9-7-6-8-10-24/h6-16H,17H2,1-5H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 493.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 4805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).