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

C19H22N4O6S2 — CID 3488456

IUPACN-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-9-5-7-14(11-16)18-13-19(22(20-18)31(28,29)4-2)15-8-6-10-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3
InChIKeyLPJAZGFPBGQNSN-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.86
Rot. Bonds8

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

N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 3488456) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID3488456
Molecular FormulaC19H22N4O6S2
Molecular Weight466.54 g/mol
Exact Mass466.10
IUPAC NameN-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-9-5-7-14(11-16)18-13-19(22(20-18)31(28,29)4-2)15-8-6-10-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3
InChIKeyLPJAZGFPBGQNSN-UHFFFAOYSA-N
XLogP2.86
TPSA139.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043461
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094726
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043643
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543106
N-[4-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
N-[3-[(3S)-2-(2-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 124886579
N-[3-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081257

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 3488456) is N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3cccc([N+](=O)[O-])c3)C2)c1.
What is the InChIKey of N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is LPJAZGFPBGQNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-9-5-7-14(11-16)18-13-19(22(20-18)31(28,29)4-2)15-8-6-10-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3.
What are the key properties of N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 3488456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).