N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

C23H28FN3O4S2 — CID 41272967

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C23H28FN3O4S2/c1-26(2)14-6-15-27(23-25-22-19(24)7-4-8-20(22)32-23)21(28)9-5-16-33(29,30)18-12-10-17(31-3)11-13-18/h4,7-8,10-13H,5-6,9,14-16H2,1-3H3
InChIKeyLJHMYHCPKVBLOG-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.98
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41272967) has the molecular formula C23H28FN3O4S2 and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID41272967
Molecular FormulaC23H28FN3O4S2
Molecular Weight493.63 g/mol
Exact Mass493.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C23H28FN3O4S2/c1-26(2)14-6-15-27(23-25-22-19(24)7-4-8-20(22)32-23)21(28)9-5-16-33(29,30)18-12-10-17(31-3)11-13-18/h4,7-8,10-13H,5-6,9,14-16H2,1-3H3
InChIKeyLJHMYHCPKVBLOG-UHFFFAOYSA-N
XLogP3.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 41272949
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 18585683
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542
N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41274122
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321170
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946877
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718729
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272866
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946878

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41272967) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is LJHMYHCPKVBLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S2/c1-26(2)14-6-15-27(23-25-22-19(24)7-4-8-20(22)32-23)21(28)9-5-16-33(29,30)18-12-10-17(31-3)11-13-18/h4,7-8,10-13H,5-6,9,14-16H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 493.63 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41272967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).