3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C28H26ClF3N4O4S — CID 46374965

IUPAC3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H26ClF3N4O4S/c29-22-7-2-1-4-19(22)16-41(39,40)17-25-26(37)34-24-14-18(8-9-23(24)33-25)27(38)36-12-10-35(11-13-36)21-6-3-5-20(15-21)28(30,31)32/h1-9,14-15,25,33H,10-13,16-17H2,(H,34,37)
InChIKeyKUAWUQCSWUIEBZ-UHFFFAOYSA-N
MW607.05 g/mol
LogP4.67
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 46374965) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID46374965
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Name3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H26ClF3N4O4S/c29-22-7-2-1-4-19(22)16-41(39,40)17-25-26(37)34-24-14-18(8-9-23(24)33-25)27(38)36-12-10-35(11-13-36)21-6-3-5-20(15-21)28(30,31)32/h1-9,14-15,25,33H,10-13,16-17H2,(H,34,37)
InChIKeyKUAWUQCSWUIEBZ-UHFFFAOYSA-N
XLogP4.67
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.05
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 46374965) is 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is KUAWUQCSWUIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c29-22-7-2-1-4-19(22)16-41(39,40)17-25-26(37)34-24-14-18(8-9-23(24)33-25)27(38)36-12-10-35(11-13-36)21-6-3-5-20(15-21)28(30,31)32/h1-9,14-15,25,33H,10-13,16-17H2,(H,34,37).
What are the key properties of 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 607.05 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 46374965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).