N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide

C23H19F2N3O5S2 — CID 44949258

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C23H19F2N3O5S2/c24-16-12-19(25)21-20(13-16)34-23(26-21)28(14-17-2-1-9-33-17)22(29)15-3-5-18(6-4-15)35(30,31)27-7-10-32-11-8-27/h1-6,9,12-13H,7-8,10-11,14H2
InChIKeyOOBGYFMFLKWNNQ-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.04
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44949258) has the molecular formula C23H19F2N3O5S2 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID44949258
Molecular FormulaC23H19F2N3O5S2
Molecular Weight519.55 g/mol
Exact Mass519.07
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C23H19F2N3O5S2/c24-16-12-19(25)21-20(13-16)34-23(26-21)28(14-17-2-1-9-33-17)22(29)15-3-5-18(6-4-15)35(30,31)27-7-10-32-11-8-27/h1-6,9,12-13H,7-8,10-11,14H2
InChIKeyOOBGYFMFLKWNNQ-UHFFFAOYSA-N
XLogP4.04
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 41364499
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 44949280
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949111
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
CID 30708678
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999266
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949178
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 30710129
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 30707028
ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949501

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide (CID 44949258) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OOBGYFMFLKWNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5S2/c24-16-12-19(25)21-20(13-16)34-23(26-21)28(14-17-2-1-9-33-17)22(29)15-3-5-18(6-4-15)35(30,31)27-7-10-32-11-8-27/h1-6,9,12-13H,7-8,10-11,14H2.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 519.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44949258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).