N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C22H27BrN2O3S — CID 16548256

IUPACN-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc(Br)cc3)c2)C1
InChIInChI=1S/C22H27BrN2O3S/c1-15-11-16(2)14-25(13-15)29(27,28)21-6-4-5-19(12-21)22(26)24-17(3)18-7-9-20(23)10-8-18/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,26)
InChIKeyDZGUPXHKHQYQAV-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.61
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16548256) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16548256
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc(Br)cc3)c2)C1
InChIInChI=1S/C22H27BrN2O3S/c1-15-11-16(2)14-25(13-15)29(27,28)21-6-4-5-19(12-21)22(26)24-17(3)18-7-9-20(23)10-8-18/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,26)
InChIKeyDZGUPXHKHQYQAV-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 40896968
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 166350421
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
CID 93472982
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 55621152
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 45354544
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449
N-[(1R)-1-(4-bromophenyl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 7733491
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(methylamino)propyl]benzamide
CID 120829858

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 16548256) is N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc(Br)cc3)c2)C1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is DZGUPXHKHQYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-15-11-16(2)14-25(13-15)29(27,28)21-6-4-5-19(12-21)22(26)24-17(3)18-7-9-20(23)10-8-18/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 479.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16548256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).