[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate

C28H22Cl2N2O5S — CID 3916069

IUPAC[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate
SMILESCN(CC(COc1cccc2ccccc12)OC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C28H22Cl2N2O5S/c1-32(27-23-10-4-5-12-26(23)38(34,35)31-27)16-20(37-28(33)22-14-13-19(29)15-24(22)30)17-36-25-11-6-8-18-7-2-3-9-21(18)25/h2-15,20H,16-17H2,1H3
InChIKeyFZFUMTGYKYRLRX-UHFFFAOYSA-N
MW569.47 g/mol
LogP5.83
Rot. Bonds7

About [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate

[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 3916069) has the molecular formula C28H22Cl2N2O5S and a molecular weight of 569.47 g/mol. Its IUPAC name is [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate
PubChem CID3916069
Molecular FormulaC28H22Cl2N2O5S
Molecular Weight569.47 g/mol
Exact Mass568.06
IUPAC Name[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate
SMILESCN(CC(COc1cccc2ccccc12)OC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C28H22Cl2N2O5S/c1-32(27-23-10-4-5-12-26(23)38(34,35)31-27)16-20(37-28(33)22-14-13-19(29)15-24(22)30)17-36-25-11-6-8-18-7-2-3-9-21(18)25/h2-15,20H,16-17H2,1H3
InChIKeyFZFUMTGYKYRLRX-UHFFFAOYSA-N
XLogP5.83
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate (CID 3916069) is [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate is CN(CC(COc1cccc2ccccc12)OC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is FZFUMTGYKYRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O5S/c1-32(27-23-10-4-5-12-26(23)38(34,35)31-27)16-20(37-28(33)22-14-13-19(29)15-24(22)30)17-36-25-11-6-8-18-7-2-3-9-21(18)25/h2-15,20H,16-17H2,1H3.
What are the key properties of [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate?
[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 569.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).