(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one

C20H20N2O5S — CID 177433578

IUPAC(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C20H20N2O5S/c1-15-14-21(28(26,27)19-10-6-5-9-18(19)22(24)25)12-11-17(20(15)23)13-16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3/b17-13+/t15-/m1/s1
InChIKeyZNVQNHWSFUBALQ-OVGFGYAMSA-N
MW400.46 g/mol
LogP3.28
Rot. Bonds4

About (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one

(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one (PubChem CID 177433578) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one.

Molecular Properties

Compound Name(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one
PubChem CID177433578
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C20H20N2O5S/c1-15-14-21(28(26,27)19-10-6-5-9-18(19)22(24)25)12-11-17(20(15)23)13-16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3/b17-13+/t15-/m1/s1
InChIKeyZNVQNHWSFUBALQ-OVGFGYAMSA-N
XLogP3.28
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one 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

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530

Frequently Asked Questions

What is the IUPAC name of (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one?
The IUPAC name of (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one (CID 177433578) is (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one.
What is the SMILES notation for (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one?
The canonical SMILES for (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one is C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one?
The InChIKey is ZNVQNHWSFUBALQ-OVGFGYAMSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-15-14-21(28(26,27)19-10-6-5-9-18(19)22(24)25)12-11-17(20(15)23)13-16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3/b17-13+/t15-/m1/s1.
What are the key properties of (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one?
(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one has a molecular weight of 400.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one is sourced from PubChem (CID 177433578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).