N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline

C22H25NO2S — CID 67570933

IUPACN,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
SMILESCN(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C22H25NO2S/c1-23(2)18-8-4-16(5-9-18)20-14-22(12-13-22)15-21(20)17-6-10-19(11-7-17)26(3,24)25/h4-11H,12-15H2,1-3H3
InChIKeyFORJPVUOMXJHOI-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.64
Rot. Bonds4

About N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline

N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline (PubChem CID 67570933) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
PubChem CID67570933
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC NameN,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
SMILESCN(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C22H25NO2S/c1-23(2)18-8-4-16(5-9-18)20-14-22(12-13-22)15-21(20)17-6-10-19(11-7-17)26(3,24)25/h4-11H,12-15H2,1-3H3
InChIKeyFORJPVUOMXJHOI-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933915
2-[5-(4-chlorophenyl)spiro[2.4]hept-5-en-6-yl]-5-methylsulfonylpyridine
CID 18934071
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
CID 18933788
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
5-(3,5-dichloro-4-methoxycyclohexyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 59981648

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline (CID 67570933) is N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline is CN(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline?
The InChIKey is FORJPVUOMXJHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-23(2)18-8-4-16(5-9-18)20-14-22(12-13-22)15-21(20)17-6-10-19(11-7-17)26(3,24)25/h4-11H,12-15H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline?
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline has a molecular weight of 367.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline is sourced from PubChem (CID 67570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).