3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine

C22H15ClN6O2S — CID 3751978

IUPAC3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1cccnc1
InChIInChI=1S/C22H15ClN6O2S/c23-15-6-3-7-16(11-15)32(30,31)20-19-22(28-18-9-2-1-8-17(18)27-19)29(21(20)24)26-13-14-5-4-10-25-12-14/h1-13H,24H2
InChIKeyBPQBLKVZNOPGTF-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.93
Rot. Bonds4

About 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine

3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 3751978) has the molecular formula C22H15ClN6O2S and a molecular weight of 462.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID3751978
Molecular FormulaC22H15ClN6O2S
Molecular Weight462.92 g/mol
Exact Mass462.07
IUPAC Name3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1cccnc1
InChIInChI=1S/C22H15ClN6O2S/c23-15-6-3-7-16(11-15)32(30,31)20-19-22(28-18-9-2-1-8-17(18)27-19)29(21(20)24)26-13-14-5-4-10-25-12-14/h1-13H,24H2
InChIKeyBPQBLKVZNOPGTF-UHFFFAOYSA-N
XLogP3.93
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine (CID 3751978) is 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine is Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1cccnc1.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is BPQBLKVZNOPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2S/c23-15-6-3-7-16(11-15)32(30,31)20-19-22(28-18-9-2-1-8-17(18)27-19)29(21(20)24)26-13-14-5-4-10-25-12-14/h1-13H,24H2.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 462.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 3751978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).