(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine

C19H20N2O4S2 — CID 164681374

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1cccs1
InChIInChI=1S/C19H20N2O4S2/c1-13(2)16-11-20(27(24,25)15-8-6-14(3)7-9-15)12-17(21(22)23)19(16)18-5-4-10-26-18/h4-10,16H,1,11-12H2,2-3H3/t16-/m0/s1
InChIKeyFARUNTYJUGXKDE-INIZCTEOSA-N
MW404.51 g/mol
LogP3.94
Rot. Bonds5

About (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine

(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine (PubChem CID 164681374) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
PubChem CID164681374
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1cccs1
InChIInChI=1S/C19H20N2O4S2/c1-13(2)16-11-20(27(24,25)15-8-6-14(3)7-9-15)12-17(21(22)23)19(16)18-5-4-10-26-18/h4-10,16H,1,11-12H2,2-3H3/t16-/m0/s1
InChIKeyFARUNTYJUGXKDE-INIZCTEOSA-N
XLogP3.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(Z)-2-nitro-1-phenyl-3-thiophen-3-ylprop-2-enyl]benzenesulfonamide
CID 15940289
4-methyl-N-[(Z)-2-nitro-1-phenyl-3-thiophen-2-ylprop-2-enyl]benzenesulfonamide
CID 70681989
(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 138980807
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 139186103
1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 154717034
(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416718
1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 166448570
1-(4-methylphenyl)sulfonyl-3-propan-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 166448571
(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518926
1-(4-Pentylphenyl)sulfonyl-4-(2-thiophen-2-ylethyl)piperazine
CID 3770591
(1S,5R)-3-(benzenesulfonyl)-8-(4-methylphenyl)sulfonyl-2-(1-nitroethyl)-8-azabicyclo[3.2.1]octane
CID 10743281
4-Butyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-(thiophen-2-ylmethyl)-2,3-dihydropyrrole
CID 11429203

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine (CID 164681374) is (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine is C=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1cccs1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine?
The InChIKey is FARUNTYJUGXKDE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13(2)16-11-20(27(24,25)15-8-6-14(3)7-9-15)12-17(21(22)23)19(16)18-5-4-10-26-18/h4-10,16H,1,11-12H2,2-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine?
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine has a molecular weight of 404.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164681374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).