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

C19H22N4O6S2 — CID 41043461

IUPACN-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-10-8-14(9-11-16)18-13-19(22(20-18)31(28,29)4-2)15-6-5-7-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeySPTRMUQXGDKCHM-IBGZPJMESA-N
MW466.54 g/mol
LogP2.86
Rot. Bonds8

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

N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 41043461) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID41043461
Molecular FormulaC19H22N4O6S2
Molecular Weight466.54 g/mol
Exact Mass466.10
IUPAC NameN-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-10-8-14(9-11-16)18-13-19(22(20-18)31(28,29)4-2)15-6-5-7-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeySPTRMUQXGDKCHM-IBGZPJMESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3488456
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-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140
N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 98142426
N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3968937
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094726
N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41058526
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848044
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120950

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 41043461) is N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is SPTRMUQXGDKCHM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-3-30(26,27)21-16-10-8-14(9-11-16)18-13-19(22(20-18)31(28,29)4-2)15-6-5-7-17(12-15)23(24)25/h5-12,19,21H,3-4,13H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[(3S)-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-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 41043461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).