3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine

C18H18ClN3O2S — CID 46376909

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine
SMILESCCCNc1nc2ccccc2nc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-2-11-20-17-18(22-16-6-4-3-5-15(16)21-17)25(23,24)12-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyYBCHKHHUHHJFEN-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.08
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine

3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine (PubChem CID 46376909) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine
PubChem CID46376909
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine
SMILESCCCNc1nc2ccccc2nc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-2-11-20-17-18(22-16-6-4-3-5-15(16)21-17)25(23,24)12-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyYBCHKHHUHHJFEN-UHFFFAOYSA-N
XLogP4.08
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine (CID 46376909) is 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine is CCCNc1nc2ccccc2nc1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine?
The InChIKey is YBCHKHHUHHJFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-2-11-20-17-18(22-16-6-4-3-5-15(16)21-17)25(23,24)12-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine?
3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine has a molecular weight of 375.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-N-propylquinoxalin-2-amine is sourced from PubChem (CID 46376909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).