N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C28H25N3O6S2 — CID 44948908

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)nc12
InChIInChI=1S/C28H25N3O6S2/c1-3-36-24-7-4-8-25-26(24)29-28(38-25)31(18-22-6-5-17-37-22)27(32)19-9-11-20(12-10-19)30-39(33,34)23-15-13-21(35-2)14-16-23/h4-17,30H,3,18H2,1-2H3
InChIKeyHZUKFJHFVUPEIU-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.94
Rot. Bonds10

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 44948908) has the molecular formula C28H25N3O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID44948908
Molecular FormulaC28H25N3O6S2
Molecular Weight563.66 g/mol
Exact Mass563.12
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)nc12
InChIInChI=1S/C28H25N3O6S2/c1-3-36-24-7-4-8-25-26(24)29-28(38-25)31(18-22-6-5-17-37-22)27(32)19-9-11-20(12-10-19)30-39(33,34)23-15-13-21(35-2)14-16-23/h4-17,30H,3,18H2,1-2H3
InChIKeyHZUKFJHFVUPEIU-UHFFFAOYSA-N
XLogP5.94
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949141
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949412
4-[butyl(ethyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44948894
N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993545
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925112
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
CID 44949553
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 44949341
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44948855
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939023
4-[cyclohexyl(ethyl)sulfamoyl]-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989877

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 44948908) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is CCOc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is HZUKFJHFVUPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S2/c1-3-36-24-7-4-8-25-26(24)29-28(38-25)31(18-22-6-5-17-37-22)27(32)19-9-11-20(12-10-19)30-39(33,34)23-15-13-21(35-2)14-16-23/h4-17,30H,3,18H2,1-2H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 563.66 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 44948908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).