6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium

C21H23N4O2S+ — CID 175607456

IUPAC6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium
SMILESCc1ccc(S(=O)(=O)N=C(CCCC(C)[N+]#N)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H23N4O2S/c1-15-10-12-17(13-11-15)28(26,27)25-21(9-5-6-16(2)24-22)19-14-23-20-8-4-3-7-18(19)20/h3-4,7-8,10-14,16,23H,5-6,9H2,1-2H3/q+1
InChIKeyCNTGULSPJJKJIS-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.07
Rot. Bonds7

About 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium

6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium (PubChem CID 175607456) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium.

Molecular Properties

Compound Name6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium
PubChem CID175607456
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC Name6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium
SMILESCc1ccc(S(=O)(=O)N=C(CCCC(C)[N+]#N)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H23N4O2S/c1-15-10-12-17(13-11-15)28(26,27)25-21(9-5-6-16(2)24-22)19-14-23-20-8-4-3-7-18(19)20/h3-4,7-8,10-14,16,23H,5-6,9H2,1-2H3/q+1
InChIKeyCNTGULSPJJKJIS-UHFFFAOYSA-N
XLogP5.07
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
CID 160732644
(NZ)-N-(1H-indol-3-ylmethylidene)-4-methylbenzenesulfonamide
CID 136873762
(NE)-N-[1-(1H-indol-3-yl)butylidene]hydroxylamine
CID 135449264
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
4-methyl-N-[2-phenyl-1-(1H-pyrrol-2-yl)ethylidene]benzenesulfonamide
CID 136791307
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium?
The IUPAC name of 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium (CID 175607456) is 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium.
What is the SMILES notation for 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium?
The canonical SMILES for 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium is Cc1ccc(S(=O)(=O)N=C(CCCC(C)[N+]#N)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium?
The InChIKey is CNTGULSPJJKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O2S/c1-15-10-12-17(13-11-15)28(26,27)25-21(9-5-6-16(2)24-22)19-14-23-20-8-4-3-7-18(19)20/h3-4,7-8,10-14,16,23H,5-6,9H2,1-2H3/q+1.
What are the key properties of 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium?
6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium has a molecular weight of 395.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-3-yl)-6-(4-methylphenyl)sulfonyliminohexane-2-diazonium is sourced from PubChem (CID 175607456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).