N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide

C22H26FN3O5S2 — CID 41046612

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H26FN3O5S2/c1-25(2)12-13-26(19(27)11-14-33(28,29)16-7-5-15(23)6-8-16)22-24-20-17(30-3)9-10-18(31-4)21(20)32-22/h5-10H,11-14H2,1-4H3
InChIKeyZVGZTGKDISMMEN-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.21
Rot. Bonds10

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 41046612) has the molecular formula C22H26FN3O5S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID41046612
Molecular FormulaC22H26FN3O5S2
Molecular Weight495.60 g/mol
Exact Mass495.13
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H26FN3O5S2/c1-25(2)12-13-26(19(27)11-14-33(28,29)16-7-5-15(23)6-8-16)22-24-20-17(30-3)9-10-18(31-4)21(20)32-22/h5-10H,11-14H2,1-4H3
InChIKeyZVGZTGKDISMMEN-UHFFFAOYSA-N
XLogP3.21
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41115462
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 43962818
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41346714
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928489
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046999
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
CID 43995004
N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide (CID 41046612) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is ZVGZTGKDISMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S2/c1-25(2)12-13-26(19(27)11-14-33(28,29)16-7-5-15(23)6-8-16)22-24-20-17(30-3)9-10-18(31-4)21(20)32-22/h5-10H,11-14H2,1-4H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 495.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 41046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).