N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide

C26H19ClFN3O4S2 — CID 44949553

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12
InChIInChI=1S/C26H19ClFN3O4S2/c1-16-22(27)12-13-23-24(16)29-26(36-23)31(15-20-3-2-14-35-20)25(32)17-4-8-19(9-5-17)30-37(33,34)21-10-6-18(28)7-11-21/h2-14,30H,15H2,1H3
InChIKeyVBMGKKYDINCFFT-UHFFFAOYSA-N
MW556.04 g/mol
LogP6.64
Rot. Bonds7

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949553) has the molecular formula C26H19ClFN3O4S2 and a molecular weight of 556.04 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
PubChem CID44949553
Molecular FormulaC26H19ClFN3O4S2
Molecular Weight556.04 g/mol
Exact Mass555.05
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12
InChIInChI=1S/C26H19ClFN3O4S2/c1-16-22(27)12-13-23-24(16)29-26(36-23)31(15-20-3-2-14-35-20)25(32)17-4-8-19(9-5-17)30-37(33,34)21-10-6-18(28)7-11-21/h2-14,30H,15H2,1H3
InChIKeyVBMGKKYDINCFFT-UHFFFAOYSA-N
XLogP6.64
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712553
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 30712492
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 44949341
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44948908
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30712366
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
CID 30712434
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949412
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949141
N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989959
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712026

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide (CID 44949553) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide is Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is VBMGKKYDINCFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O4S2/c1-16-22(27)12-13-23-24(16)29-26(36-23)31(15-20-3-2-14-35-20)25(32)17-4-8-19(9-5-17)30-37(33,34)21-10-6-18(28)7-11-21/h2-14,30H,15H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 556.04 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).