N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C28H25N3O7S2 — CID 44949412

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4c(OC)ccc(OC)c4s3)cc2)cc1
InChIInChI=1S/C28H25N3O7S2/c1-35-20-10-12-22(13-11-20)40(33,34)30-19-8-6-18(7-9-19)27(32)31(17-21-5-4-16-38-21)28-29-25-23(36-2)14-15-24(37-3)26(25)39-28/h4-16,30H,17H2,1-3H3
InChIKeySPAMQYIBPMVOAH-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.56
Rot. Bonds10

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 44949412) has the molecular formula C28H25N3O7S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID44949412
Molecular FormulaC28H25N3O7S2
Molecular Weight579.66 g/mol
Exact Mass579.11
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4c(OC)ccc(OC)c4s3)cc2)cc1
InChIInChI=1S/C28H25N3O7S2/c1-35-20-10-12-22(13-11-20)40(33,34)30-19-8-6-18(7-9-19)27(32)31(17-21-5-4-16-38-21)28-29-25-23(36-2)14-15-24(37-3)26(25)39-28/h4-16,30H,17H2,1-3H3
InChIKeySPAMQYIBPMVOAH-UHFFFAOYSA-N
XLogP5.56
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44948908
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993579
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)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949381
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
CID 30710585
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 30710635
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 44949341
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 44949586
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712659
N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 30711356
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 30710834

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 44949412) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccco3)c3nc4c(OC)ccc(OC)c4s3)cc2)cc1.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is SPAMQYIBPMVOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S2/c1-35-20-10-12-22(13-11-20)40(33,34)30-19-8-6-18(7-9-19)27(32)31(17-21-5-4-16-38-21)28-29-25-23(36-2)14-15-24(37-3)26(25)39-28/h4-16,30H,17H2,1-3H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 579.66 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 44949412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).