N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C20H23N3O4S — CID 71617848

IUPACN-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=CC(c3ccccc3OC)N(C(C)=O)N2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-28(25,26)22-16-11-9-15(10-12-16)18-13-19(23(21-18)14(2)24)17-7-5-6-8-20(17)27-3/h5-13,19,21-22H,4H2,1-3H3
InChIKeyVOGPGCCMSLNXHR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.91
Rot. Bonds6

About N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 71617848) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID71617848
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=CC(c3ccccc3OC)N(C(C)=O)N2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-28(25,26)22-16-11-9-15(10-12-16)18-13-19(23(21-18)14(2)24)17-7-5-6-8-20(17)27-3/h5-13,19,21-22H,4H2,1-3H3
InChIKeyVOGPGCCMSLNXHR-UHFFFAOYSA-N
XLogP2.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 71617848) is N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=CC(c3ccccc3OC)N(C(C)=O)N2)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is VOGPGCCMSLNXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-28(25,26)22-16-11-9-15(10-12-16)18-13-19(23(21-18)14(2)24)17-7-5-6-8-20(17)27-3/h5-13,19,21-22H,4H2,1-3H3.
What are the key properties of N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(2-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71617848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).