2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide

C19H16Cl2N2O3S2 — CID 10161374

IUPAC2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCc1sc(NS(=O)(=O)c3c(C)cc(Cl)cc3Cl)nc1-2
InChIInChI=1S/C19H16Cl2N2O3S2/c1-10-7-12(20)9-15(21)18(10)28(24,25)23-19-22-17-14-5-4-13(26-2)8-11(14)3-6-16(17)27-19/h4-5,7-9H,3,6H2,1-2H3,(H,22,23)
InChIKeyJJWMKRNBYQJEHX-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.33
Rot. Bonds4

About 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide

2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide (PubChem CID 10161374) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide
PubChem CID10161374
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC Name2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCc1sc(NS(=O)(=O)c3c(C)cc(Cl)cc3Cl)nc1-2
InChIInChI=1S/C19H16Cl2N2O3S2/c1-10-7-12(20)9-15(21)18(10)28(24,25)23-19-22-17-14-5-4-13(26-2)8-11(14)3-6-16(17)27-19/h4-5,7-9H,3,6H2,1-2H3,(H,22,23)
InChIKeyJJWMKRNBYQJEHX-UHFFFAOYSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide (CID 10161374) is 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide is COc1ccc2c(c1)CCc1sc(NS(=O)(=O)c3c(C)cc(Cl)cc3Cl)nc1-2.
What is the InChIKey of 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide?
The InChIKey is JJWMKRNBYQJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c1-10-7-12(20)9-15(21)18(10)28(24,25)23-19-22-17-14-5-4-13(26-2)8-11(14)3-6-16(17)27-19/h4-5,7-9H,3,6H2,1-2H3,(H,22,23).
What are the key properties of 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide?
2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide has a molecular weight of 455.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide is sourced from PubChem (CID 10161374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).