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

C18H21N3O4S2 — CID 4092145

IUPACN-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1
InChIInChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
InChIKeyYVAQAMFCMYPMAO-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.56
Rot. Bonds6

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

N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide (PubChem CID 4092145) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
PubChem CID4092145
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1
InChIInChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
InChIKeyYVAQAMFCMYPMAO-UHFFFAOYSA-N
XLogP2.56
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-[1-(phenylsulfonyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}ethanesulfonamide
CID 2964794
N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3554496
N-(3-(1-(methylsulfonyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 4230964
N-[3-(2-methylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4248778
N-(3-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4354036
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]ethanesulfonamide
CID 4463546
N-(3-(5-(thiophen-2-yl)-1-tosyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4463547
N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4463549
N-(3-(1-(ethylsulfonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4463579
N-[4-(2-methylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4571186
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4623219
N-[4-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 5019487

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide (CID 4092145) is N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1.
What is the InChIKey of N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The InChIKey is YVAQAMFCMYPMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3.
What are the key properties of N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 4092145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).