[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite

C22H19N2O6S2- — CID 174905178

IUPAC[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite
SMILESCOc1ccc(S(=O)(=O)c2cccc(-n3ccc4ccc(N(C)OS(=O)[O-])cc43)c2)cc1
InChIInChI=1S/C22H20N2O6S2/c1-23(30-31(25)26)17-7-6-16-12-13-24(22(16)15-17)18-4-3-5-21(14-18)32(27,28)20-10-8-19(29-2)9-11-20/h3-15H,1-2H3,(H,25,26)/p-1
InChIKeyVEXIBALSBLSACL-UHFFFAOYSA-M
MW471.54 g/mol
LogP3.63
Rot. Bonds7

About [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite

[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite (PubChem CID 174905178) has the molecular formula C22H19N2O6S2- and a molecular weight of 471.54 g/mol. Its IUPAC name is [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite
PubChem CID174905178
Molecular FormulaC22H19N2O6S2-
Molecular Weight471.54 g/mol
Exact Mass471.07
IUPAC Name[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite
SMILESCOc1ccc(S(=O)(=O)c2cccc(-n3ccc4ccc(N(C)OS(=O)[O-])cc43)c2)cc1
InChIInChI=1S/C22H20N2O6S2/c1-23(30-31(25)26)17-7-6-16-12-13-24(22(16)15-17)18-4-3-5-21(14-18)32(27,28)20-10-8-19(29-2)9-11-20/h3-15H,1-2H3,(H,25,26)/p-1
InChIKeyVEXIBALSBLSACL-UHFFFAOYSA-M
XLogP3.63
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.63
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-[3-(cyanomethyl)phenyl]sulfonylphenyl]indol-6-yl]-methylamino] sulfite
CID 174905756
[methyl(naphthalen-2-yl)amino] sulfite
CID 174392353
[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite
CID 174720254
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole
CID 130339144
N-(4-methoxyphenyl)-N-methyl-1-phenylindol-4-amine
CID 102574137
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
1,5,6-tris(4-methoxyphenyl)indole
CID 174980314
N-[3,5-bis(1-phenylindol-5-yl)phenyl]-N-(4-methoxyphenyl)naphthalen-2-amine
CID 152847421
9-[4-[2-[4-(benzenesulfonyl)phenyl]phenyl]phenyl]-3,6-dimethoxycarbazole
CID 122683133
N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 23397817

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The IUPAC name of [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite (CID 174905178) is [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The canonical SMILES for [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite is COc1ccc(S(=O)(=O)c2cccc(-n3ccc4ccc(N(C)OS(=O)[O-])cc43)c2)cc1.
What is the InChIKey of [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
The InChIKey is VEXIBALSBLSACL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N2O6S2/c1-23(30-31(25)26)17-7-6-16-12-13-24(22(16)15-17)18-4-3-5-21(14-18)32(27,28)20-10-8-19(29-2)9-11-20/h3-15H,1-2H3,(H,25,26)/p-1.
What are the key properties of [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite?
[[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite has a molecular weight of 471.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(4-methoxyphenyl)sulfonylphenyl]indol-6-yl]-methylamino] sulfite is sourced from PubChem (CID 174905178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).