(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

C23H24ClN5O3S — CID 90038163

IUPAC(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)c1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)16-8-9-17(18(24)14-16)23(30)29-12-10-28(11-13-29)22-21(25-15-6-7-15)26-19-4-2-3-5-20(19)27-22/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,26)
InChIKeyNTWOEZUJSNQNNM-UHFFFAOYSA-N
MW486.00 g/mol
LogP3.22
Rot. Bonds5

About (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (PubChem CID 90038163) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
PubChem CID90038163
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)c1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)16-8-9-17(18(24)14-16)23(30)29-12-10-28(11-13-29)22-21(25-15-6-7-15)26-19-4-2-3-5-20(19)27-22/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,26)
InChIKeyNTWOEZUJSNQNNM-UHFFFAOYSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (CID 90038163) is (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The InChIKey is NTWOEZUJSNQNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-33(31,32)16-8-9-17(18(24)14-16)23(30)29-12-10-28(11-13-29)22-21(25-15-6-7-15)26-19-4-2-3-5-20(19)27-22/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,26).
What are the key properties of (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
(2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone has a molecular weight of 486.00 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylsulfonylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90038163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).