N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide

C22H18ClFN2O4S2 — CID 30711629

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H18ClFN2O4S2/c1-14-4-9-18(23)21-20(14)25-22(31-21)26(13-16-3-2-11-30-16)19(27)10-12-32(28,29)17-7-5-15(24)6-8-17/h2-9,11H,10,12-13H2,1H3
InChIKeyOVIWTBONPZXLKH-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.39
Rot. Bonds7

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 30711629) has the molecular formula C22H18ClFN2O4S2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
PubChem CID30711629
Molecular FormulaC22H18ClFN2O4S2
Molecular Weight492.98 g/mol
Exact Mass492.04
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H18ClFN2O4S2/c1-14-4-9-18(23)21-20(14)25-22(31-21)26(13-16-3-2-11-30-16)19(27)10-12-32(28,29)17-7-5-15(24)6-8-17/h2-9,11H,10,12-13H2,1H3
InChIKeyOVIWTBONPZXLKH-UHFFFAOYSA-N
XLogP5.39
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 30712492
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087544
3-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708070
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30711431
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949459
4-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)butanamide
CID 30711337
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087335
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44928453
N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938983
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide (CID 30711629) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide is Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?
The InChIKey is OVIWTBONPZXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S2/c1-14-4-9-18(23)21-20(14)25-22(31-21)26(13-16-3-2-11-30-16)19(27)10-12-32(28,29)17-7-5-15(24)6-8-17/h2-9,11H,10,12-13H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 492.98 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 30711629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).