(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate

C24H29Cl2N3O8S2 — CID 10348957

IUPAC(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O
InChIInChI=1S/C24H29Cl2N3O8S2/c1-14(2)16-11-15(36-6)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)7-8-18(22(21)26)38(32,33)28(5)10-9-27(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyDKGGYBQSOCROOV-UHFFFAOYSA-N
MW622.55 g/mol
LogP3.27
Rot. Bonds10

About (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate (PubChem CID 10348957) has the molecular formula C24H29Cl2N3O8S2 and a molecular weight of 622.55 g/mol. Its IUPAC name is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate
PubChem CID10348957
Molecular FormulaC24H29Cl2N3O8S2
Molecular Weight622.55 g/mol
Exact Mass621.08
IUPAC Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O
InChIInChI=1S/C24H29Cl2N3O8S2/c1-14(2)16-11-15(36-6)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)7-8-18(22(21)26)38(32,33)28(5)10-9-27(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyDKGGYBQSOCROOV-UHFFFAOYSA-N
XLogP3.27
TPSA130.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate?
The IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate (CID 10348957) is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate.
What is the SMILES notation for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate?
The canonical SMILES for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O.
What is the InChIKey of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate?
The InChIKey is DKGGYBQSOCROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O8S2/c1-14(2)16-11-15(36-6)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)7-8-18(22(21)26)38(32,33)28(5)10-9-27(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3.
What are the key properties of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate?
(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate has a molecular weight of 622.55 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 10348957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).