[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium

C22H31ClN3O2S+ — CID 20734103

IUPAC[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium
SMILESCCCCC(CC)CN(C)c1ccc(N=[NH2+])c(S(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C22H30ClN3O2S/c1-4-6-9-17(5-2)15-26(3)19-12-13-21(25-24)22(14-19)29(27,28)16-18-10-7-8-11-20(18)23/h7-8,10-14,17,24H,4-6,9,15-16H2,1-3H3/p+1
InChIKeyCMSYODOPQJWJPW-UHFFFAOYSA-O
MW437.03 g/mol
LogP4.81
Rot. Bonds11

About [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium

[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium (PubChem CID 20734103) has the molecular formula C22H31ClN3O2S+ and a molecular weight of 437.03 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium
PubChem CID20734103
Molecular FormulaC22H31ClN3O2S+
Molecular Weight437.03 g/mol
Exact Mass436.18
IUPAC Name[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium
SMILESCCCCC(CC)CN(C)c1ccc(N=[NH2+])c(S(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C22H30ClN3O2S/c1-4-6-9-17(5-2)15-26(3)19-12-13-21(25-24)22(14-19)29(27,28)16-18-10-7-8-11-20(18)23/h7-8,10-14,17,24H,4-6,9,15-16H2,1-3H3/p+1
InChIKeyCMSYODOPQJWJPW-UHFFFAOYSA-O
XLogP4.81
TPSA75.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.03
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenyl)ethenylsulfonyl]-4-[2-ethylhexyl(methyl)amino]benzenediazonium
CID 72510780
[2-[(2-chlorophenyl)methylsulfonyl]-4-morpholin-4-ylphenyl]iminoazanium
CID 20734109
[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
CID 21307410
2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
CID 144577375
tributyl-[(2-chlorophenyl)methyl]phosphanium chloride
CID 21388934
2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 10414447
1-(2-chlorophenyl)-N-heptylmethanesulfonamide
CID 17257569
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
1-chloro-2-(2-chlorohexyl)benzene
CID 63519497
3-(2-ethylhexylsulfonyl)-2-methylaniline
CID 81191238
1-[(2-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylpentan-2-amine
CID 103290221
1-(2-chlorophenyl)-N-pentan-2-ylmethanesulfonamide
CID 17257591

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium?
The IUPAC name of [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium (CID 20734103) is [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium.
What is the SMILES notation for [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium?
The canonical SMILES for [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium is CCCCC(CC)CN(C)c1ccc(N=[NH2+])c(S(=O)(=O)Cc2ccccc2Cl)c1.
What is the InChIKey of [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium?
The InChIKey is CMSYODOPQJWJPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30ClN3O2S/c1-4-6-9-17(5-2)15-26(3)19-12-13-21(25-24)22(14-19)29(27,28)16-18-10-7-8-11-20(18)23/h7-8,10-14,17,24H,4-6,9,15-16H2,1-3H3/p+1.
What are the key properties of [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium?
[2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium has a molecular weight of 437.03 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylsulfonyl]-4-[2-ethylhexyl(methyl)amino]phenyl]iminoazanium is sourced from PubChem (CID 20734103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).