[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone

C19H17N3O6S — CID 98345256

IUPAC[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)[C@H]3CO3)=N2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyKLKDJCSOJQMCRI-IAGOWNOFSA-N
MW415.43 g/mol
LogP2.02
Rot. Bonds6

About [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone

[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone (PubChem CID 98345256) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone.

Molecular Properties

Compound Name[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone
PubChem CID98345256
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)[C@H]3CO3)=N2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyKLKDJCSOJQMCRI-IAGOWNOFSA-N
XLogP2.02
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone
CID 3562364
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 15996544
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415
1-[(4R)-5-(4-methoxyphenyl)-4-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7092211
N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
CID 25135745

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone?
The IUPAC name of [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone (CID 98345256) is [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone.
What is the SMILES notation for [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone?
The canonical SMILES for [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone is Cc1ccc(S(=O)(=O)N2C[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)[C@H]3CO3)=N2)cc1.
What is the InChIKey of [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone?
The InChIKey is KLKDJCSOJQMCRI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone?
[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone has a molecular weight of 415.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone is sourced from PubChem (CID 98345256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).