methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate

C22H23Cl2N3O6S2 — CID 20821269

IUPACmethyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(CS(=O)(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1
InChIInChI=1S/C22H23Cl2N3O6S2/c1-13(2)21-22(27-19-11-17(24)16(23)10-18(19)26-21)34(29,30)12-14-4-6-15(7-5-14)35(31,32)25-9-8-20(28)33-3/h4-7,10-11,13,25H,8-9,12H2,1-3H3
InChIKeyMHWODWHVPNUEQF-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.88
Rot. Bonds9

About methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate

methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate (PubChem CID 20821269) has the molecular formula C22H23Cl2N3O6S2 and a molecular weight of 560.48 g/mol. Its IUPAC name is methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate
PubChem CID20821269
Molecular FormulaC22H23Cl2N3O6S2
Molecular Weight560.48 g/mol
Exact Mass559.04
IUPAC Namemethyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(CS(=O)(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1
InChIInChI=1S/C22H23Cl2N3O6S2/c1-13(2)21-22(27-19-11-17(24)16(23)10-18(19)26-21)34(29,30)12-14-4-6-15(7-5-14)35(31,32)25-9-8-20(28)33-3/h4-7,10-11,13,25H,8-9,12H2,1-3H3
InChIKeyMHWODWHVPNUEQF-UHFFFAOYSA-N
XLogP3.88
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate (CID 20821269) is methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(CS(=O)(=O)c2nc3cc(Cl)c(Cl)cc3nc2C(C)C)cc1.
What is the InChIKey of methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate?
The InChIKey is MHWODWHVPNUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O6S2/c1-13(2)21-22(27-19-11-17(24)16(23)10-18(19)26-21)34(29,30)12-14-4-6-15(7-5-14)35(31,32)25-9-8-20(28)33-3/h4-7,10-11,13,25H,8-9,12H2,1-3H3.
What are the key properties of methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate?
methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate has a molecular weight of 560.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(6,7-dichloro-3-propan-2-ylquinoxalin-2-yl)sulfonylmethyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 20821269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).