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

C19H23N3O5S2 — CID 71848048

IUPACN-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)21-16-10-8-14(9-11-16)18-13-19(22(20-18)28(3,23)24)15-6-5-7-17(12-15)27-2/h5-12,19,21H,4,13H2,1-3H3
InChIKeyBAXKFXKNTQFLND-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.57
Rot. Bonds7

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

N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 71848048) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID71848048
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)21-16-10-8-14(9-11-16)18-13-19(22(20-18)28(3,23)24)15-6-5-7-17(12-15)27-2/h5-12,19,21H,4,13H2,1-3H3
InChIKeyBAXKFXKNTQFLND-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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Related Compounds

N-[4-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
N-[4-[(3R)-2-(4-fluorophenyl)sulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543097
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
N-[3-[(3R)-3-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543179
5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820197
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043643
N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5076103
N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801464
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 71848048) is N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(OC)c3)C2)cc1.
What is the InChIKey of N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is BAXKFXKNTQFLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-4-29(25,26)21-16-10-8-14(9-11-16)18-13-19(22(20-18)28(3,23)24)15-6-5-7-17(12-15)27-2/h5-12,19,21H,4,13H2,1-3H3.
What are the key properties of N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide 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-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71848048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).