N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C19H23N3O5S2 — CID 2980349

IUPACN-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-7-11-17(27-2)12-8-15)13-18(20-22)14-5-9-16(10-6-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3
InChIKeyQOKYVFFCKGDTHG-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.57
Rot. Bonds7

About N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 2980349) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID2980349
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-7-11-17(27-2)12-8-15)13-18(20-22)14-5-9-16(10-6-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3
InChIKeyQOKYVFFCKGDTHG-UHFFFAOYSA-N
XLogP2.57
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 2980349) is N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(OC)cc1.
What is the InChIKey of N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is QOKYVFFCKGDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-7-11-17(27-2)12-8-15)13-18(20-22)14-5-9-16(10-6-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3.
What are the key properties of N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethylsulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 2980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).