3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide

C23H18Cl3N3O4S2 — CID 18511610

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)cc(Oc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C23H18Cl3N3O4S2/c1-3-27-22(30)13-7-15(29-35(31,32)21-6-12(2)17(25)11-18(21)26)10-16(8-13)33-23-28-19-9-14(24)4-5-20(19)34-23/h4-11,29H,3H2,1-2H3,(H,27,30)
InChIKeyBGETWRVWEUYETF-UHFFFAOYSA-N
MW570.91 g/mol
LogP6.91
Rot. Bonds7

About 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide (PubChem CID 18511610) has the molecular formula C23H18Cl3N3O4S2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide
PubChem CID18511610
Molecular FormulaC23H18Cl3N3O4S2
Molecular Weight570.91 g/mol
Exact Mass568.98
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)cc(Oc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C23H18Cl3N3O4S2/c1-3-27-22(30)13-7-15(29-35(31,32)21-6-12(2)17(25)11-18(21)26)10-16(8-13)33-23-28-19-9-14(24)4-5-20(19)34-23/h4-11,29H,3H2,1-2H3,(H,27,30)
InChIKeyBGETWRVWEUYETF-UHFFFAOYSA-N
XLogP6.91
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide (CID 18511610) is 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide is CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)cc(Oc2nc3cc(Cl)ccc3s2)c1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide?
The InChIKey is BGETWRVWEUYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O4S2/c1-3-27-22(30)13-7-15(29-35(31,32)21-6-12(2)17(25)11-18(21)26)10-16(8-13)33-23-28-19-9-14(24)4-5-20(19)34-23/h4-11,29H,3H2,1-2H3,(H,27,30).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide has a molecular weight of 570.91 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-5-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-N-ethylbenzamide is sourced from PubChem (CID 18511610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).