[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite

C23H18N3O5S2- — CID 174905756

IUPAC[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite
SMILESCN(OS(=O)[O-])c1ccc2ccn(-c3cccc(S(=O)(=O)c4cccc(CC#N)c4)c3)c2c1
InChIInChI=1S/C23H19N3O5S2/c1-25(31-32(27)28)19-9-8-18-11-13-26(23(18)16-19)20-5-3-7-22(15-20)33(29,30)21-6-2-4-17(14-21)10-12-24/h2-9,11,13-16H,10H2,1H3,(H,27,28)/p-1
InChIKeyGWXOXGQXBRBBHP-UHFFFAOYSA-M
MW480.55 g/mol
LogP3.69
Rot. Bonds7

About [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite

[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite (PubChem CID 174905756) has the molecular formula C23H18N3O5S2- and a molecular weight of 480.55 g/mol. Its IUPAC name is [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite
PubChem CID174905756
Molecular FormulaC23H18N3O5S2-
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Name[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite
SMILESCN(OS(=O)[O-])c1ccc2ccn(-c3cccc(S(=O)(=O)c4cccc(CC#N)c4)c3)c2c1
InChIInChI=1S/C23H19N3O5S2/c1-25(31-32(27)28)19-9-8-18-11-13-26(23(18)16-19)20-5-3-7-22(15-20)33(29,30)21-6-2-4-17(14-21)10-12-24/h2-9,11,13-16H,10H2,1H3,(H,27,28)/p-1
InChIKeyGWXOXGQXBRBBHP-UHFFFAOYSA-M
XLogP3.69
TPSA115.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite
CID 174905178
[methyl(naphthalen-2-yl)amino] sulfite
CID 174392353
[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite
CID 174720254
2-[3-(dimethylamino)phenyl]acetonitrile
CID 53403559
N-benzyl-3-(cyanomethyl)benzenesulfonamide
CID 91388949
1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid
CID 56604541
3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
CID 139004027
2-[[3-(cyanomethyl)phenyl]sulfonyl-ethylamino]propanoic acid
CID 154782487
5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium
CID 164618344
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
methyl 3-[4-[3-[3-(cyanomethyl)phenyl]-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098367
1-phenyl-6-phenylmethoxyindole
CID 22049132

Frequently Asked Questions

What is the IUPAC name of [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The IUPAC name of [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite (CID 174905756) is [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The canonical SMILES for [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite is CN(OS(=O)[O-])c1ccc2ccn(-c3cccc(S(=O)(=O)c4cccc(CC#N)c4)c3)c2c1.
What is the InChIKey of [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The InChIKey is GWXOXGQXBRBBHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N3O5S2/c1-25(31-32(27)28)19-9-8-18-11-13-26(23(18)16-19)20-5-3-7-22(15-20)33(29,30)21-6-2-4-17(14-21)10-12-24/h2-9,11,13-16H,10H2,1H3,(H,27,28)/p-1.
What are the key properties of [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
[[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite has a molecular weight of 480.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite is sourced from PubChem (CID 174905756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).