(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C23H25Cl2N3O8S2 — CID 10077412

IUPAC(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O
InChIInChI=1S/C23H25Cl2N3O8S2/c1-13(2)15-10-14(29)11-18-19(15)22(30)28(38(18,34)35)12-36-23(31)20-16(24)4-5-17(21(20)25)37(32,33)27-8-6-26(3)7-9-27/h4-5,10-11,13,29H,6-9,12H2,1-3H3
InChIKeyDDPUNWIHQJWEDJ-UHFFFAOYSA-N
MW606.51 g/mol
LogP2.72
Rot. Bonds6

About (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 10077412) has the molecular formula C23H25Cl2N3O8S2 and a molecular weight of 606.51 g/mol. Its IUPAC name is (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID10077412
Molecular FormulaC23H25Cl2N3O8S2
Molecular Weight606.51 g/mol
Exact Mass605.05
IUPAC Name(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O
InChIInChI=1S/C23H25Cl2N3O8S2/c1-13(2)15-10-14(29)11-18-19(15)22(30)28(38(18,34)35)12-36-23(31)20-16(24)4-5-17(21(20)25)37(32,33)27-8-6-26(3)7-9-27/h4-5,10-11,13,29H,6-9,12H2,1-3H3
InChIKeyDDPUNWIHQJWEDJ-UHFFFAOYSA-N
XLogP2.72
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 10077412) is (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O.
What is the InChIKey of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is DDPUNWIHQJWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O8S2/c1-13(2)15-10-14(29)11-18-19(15)22(30)28(38(18,34)35)12-36-23(31)20-16(24)4-5-17(21(20)25)37(32,33)27-8-6-26(3)7-9-27/h4-5,10-11,13,29H,6-9,12H2,1-3H3.
What are the key properties of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 606.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 10077412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).