N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

C20H22FN3O2S — CID 19576576

IUPACN-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccnn2C)cc1
InChIInChI=1S/C20H22FN3O2S/c1-16-3-9-20(10-4-16)27(25,26)24(15-19-11-13-22-23(19)2)14-12-17-5-7-18(21)8-6-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyDTMPUBFLSIJZDM-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.30
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 19576576) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID19576576
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccnn2C)cc1
InChIInChI=1S/C20H22FN3O2S/c1-16-3-9-20(10-4-16)27(25,26)24(15-19-11-13-22-23(19)2)14-12-17-5-7-18(21)8-6-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyDTMPUBFLSIJZDM-UHFFFAOYSA-N
XLogP3.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 19576576) is N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccnn2C)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is DTMPUBFLSIJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-16-3-9-20(10-4-16)27(25,26)24(15-19-11-13-22-23(19)2)14-12-17-5-7-18(21)8-6-17/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 387.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 19576576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).