N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide

C25H34FN3O3S — CID 54209162

IUPACN-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC(C)(C)C2)c1
InChIInChI=1S/C25H34FN3O3S/c1-25(2)13-6-14-29(19-25)33(31,32)23-8-5-7-21(17-23)24(30)28(16-15-27(3)4)18-20-9-11-22(26)12-10-20/h5,7-12,17H,6,13-16,18-19H2,1-4H3
InChIKeyPUSKVTQEOUIUJQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.84
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54209162) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54209162
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC(C)(C)C2)c1
InChIInChI=1S/C25H34FN3O3S/c1-25(2)13-6-14-29(19-25)33(31,32)23-8-5-7-21(17-23)24(30)28(16-15-27(3)4)18-20-9-11-22(26)12-10-20/h5,7-12,17H,6,13-16,18-19H2,1-4H3
InChIKeyPUSKVTQEOUIUJQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 43028012
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43016049
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 42905156
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78853789
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
3-chloro-N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42725148
N-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)sulfamoyl]-N-propylbenzamide
CID 86892169
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide (CID 54209162) is N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide is CN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC(C)(C)C2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is PUSKVTQEOUIUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-25(2)13-6-14-29(19-25)33(31,32)23-8-5-7-21(17-23)24(30)28(16-15-27(3)4)18-20-9-11-22(26)12-10-20/h5,7-12,17H,6,13-16,18-19H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 475.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54209162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).