N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C31H33BrN4O6S2 — CID 44941787

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C31H33BrN4O6S2/c1-5-23-8-6-7-15-35(23)44(38,39)24-12-9-21(10-13-24)30(37)36(31-34-25-14-11-22(32)18-28(25)43-31)33-19-20-16-26(40-2)29(42-4)27(17-20)41-3/h9-14,16-19,23H,5-8,15H2,1-4H3/b33-19+
InChIKeyFOHXYFHTGAHRKV-HNSNBQBZSA-N
MW701.67 g/mol
LogP6.72
Rot. Bonds10

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44941787) has the molecular formula C31H33BrN4O6S2 and a molecular weight of 701.67 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44941787
Molecular FormulaC31H33BrN4O6S2
Molecular Weight701.67 g/mol
Exact Mass700.10
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C31H33BrN4O6S2/c1-5-23-8-6-7-15-35(23)44(38,39)24-12-9-21(10-13-24)30(37)36(31-34-25-14-11-22(32)18-28(25)43-31)33-19-20-16-26(40-2)29(42-4)27(17-20)41-3/h9-14,16-19,23H,5-8,15H2,1-4H3/b33-19+
InChIKeyFOHXYFHTGAHRKV-HNSNBQBZSA-N
XLogP6.72
TPSA110.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941739
N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943973
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941727
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941471
4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945556
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44945998
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945440
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941567
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941740
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
CID 44941424
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44941787) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is FOHXYFHTGAHRKV-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H33BrN4O6S2/c1-5-23-8-6-7-15-35(23)44(38,39)24-12-9-21(10-13-24)30(37)36(31-34-25-14-11-22(32)18-28(25)43-31)33-19-20-16-26(40-2)29(42-4)27(17-20)41-3/h9-14,16-19,23H,5-8,15H2,1-4H3/b33-19+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 701.67 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).