3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine

C23H26ClN5O2S — CID 118308516

IUPAC3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(C)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-15-14-21(16(2)13-18(15)24)32(30,31)29-11-9-28(10-12-29)23-22(25-17-7-8-17)26-19-5-3-4-6-20(19)27-23/h3-6,13-14,17H,7-12H2,1-2H3,(H,25,26)
InChIKeyQERCVJDYOINLBM-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.99
Rot. Bonds5

About 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine

3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine (PubChem CID 118308516) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine.

Molecular Properties

Compound Name3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
PubChem CID118308516
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(C)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-15-14-21(16(2)13-18(15)24)32(30,31)29-11-9-28(10-12-29)23-22(25-17-7-8-17)26-19-5-3-4-6-20(19)27-23/h3-6,13-14,17H,7-12H2,1-2H3,(H,25,26)
InChIKeyQERCVJDYOINLBM-UHFFFAOYSA-N
XLogP3.99
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The IUPAC name of 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine (CID 118308516) is 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine.
What is the SMILES notation for 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The canonical SMILES for 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine is Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(C)cc1Cl.
What is the InChIKey of 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The InChIKey is QERCVJDYOINLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-15-14-21(16(2)13-18(15)24)32(30,31)29-11-9-28(10-12-29)23-22(25-17-7-8-17)26-19-5-3-4-6-20(19)27-23/h3-6,13-14,17H,7-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine has a molecular weight of 472.01 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine is sourced from PubChem (CID 118308516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).