4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine

C15H20N2O4S — CID 146253578

IUPAC4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
SMILESC=C(N)C(=C)C(C)CCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4S/c1-11(12(2)13(3)16)5-4-10-22(20,21)15-8-6-14(7-9-15)17(18)19/h6-9,11H,2-5,10,16H2,1H3
InChIKeyJILBUISOHYOGIJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.81
Rot. Bonds8

About 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine

4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine (PubChem CID 146253578) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine.

Molecular Properties

Compound Name4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
PubChem CID146253578
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
SMILESC=C(N)C(=C)C(C)CCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4S/c1-11(12(2)13(3)16)5-4-10-22(20,21)15-8-6-14(7-9-15)17(18)19/h6-9,11H,2-5,10,16H2,1H3
InChIKeyJILBUISOHYOGIJ-UHFFFAOYSA-N
XLogP2.81
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine?
The IUPAC name of 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine (CID 146253578) is 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine.
What is the SMILES notation for 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine?
The canonical SMILES for 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine is C=C(N)C(=C)C(C)CCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine?
The InChIKey is JILBUISOHYOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11(12(2)13(3)16)5-4-10-22(20,21)15-8-6-14(7-9-15)17(18)19/h6-9,11H,2-5,10,16H2,1H3.
What are the key properties of 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine?
4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine has a molecular weight of 324.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine is sourced from PubChem (CID 146253578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).