[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate

C31H25N3O5S2 — CID 58790525

IUPAC[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H25N3O5S2/c1-34(40(2,35)36)23-15-13-21(14-16-23)27-20-32-31-30(29(27)22-9-5-3-6-10-22)26-19-24(17-18-28(26)33-31)39-41(37,38)25-11-7-4-8-12-25/h3-20H,1-2H3,(H,32,33)
InChIKeyVKPUDYBGIOKVGP-UHFFFAOYSA-N
MW583.69 g/mol
LogP6.21
Rot. Bonds7

About [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate

[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate (PubChem CID 58790525) has the molecular formula C31H25N3O5S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate
PubChem CID58790525
Molecular FormulaC31H25N3O5S2
Molecular Weight583.69 g/mol
Exact Mass583.12
IUPAC Name[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H25N3O5S2/c1-34(40(2,35)36)23-15-13-21(14-16-23)27-20-32-31-30(29(27)22-9-5-3-6-10-22)26-19-24(17-18-28(26)33-31)39-41(37,38)25-11-7-4-8-12-25/h3-20H,1-2H3,(H,32,33)
InChIKeyVKPUDYBGIOKVGP-UHFFFAOYSA-N
XLogP6.21
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate?
The IUPAC name of [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate (CID 58790525) is [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate.
What is the SMILES notation for [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate?
The canonical SMILES for [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate is CN(c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate?
The InChIKey is VKPUDYBGIOKVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5S2/c1-34(40(2,35)36)23-15-13-21(14-16-23)27-20-32-31-30(29(27)22-9-5-3-6-10-22)26-19-24(17-18-28(26)33-31)39-41(37,38)25-11-7-4-8-12-25/h3-20H,1-2H3,(H,32,33).
What are the key properties of [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate?
[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate has a molecular weight of 583.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate is sourced from PubChem (CID 58790525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).