N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide

C22H27BrN2O4S — CID 17426865

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27BrN2O4S/c1-16-7-8-17(14-21(16)30(27,28)25-11-5-4-6-12-25)22(26)24(2)15-18-13-19(23)9-10-20(18)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeySJRIRAKZMZKSGY-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.21
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide

N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 17426865) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID17426865
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27BrN2O4S/c1-16-7-8-17(14-21(16)30(27,28)25-11-5-4-6-12-25)22(26)24(2)15-18-13-19(23)9-10-20(18)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeySJRIRAKZMZKSGY-UHFFFAOYSA-N
XLogP4.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
N,4-dimethyl-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99956878
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
N-[1-(2-methoxyphenyl)ethyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 46591480
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylsulfonylbenzamide
CID 55417929
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-cyclohexyl-N-ethyl-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18156104
N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 27447023
N-(2-methoxy-5-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2684884
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
CID 100531608
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 24544465

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide (CID 17426865) is N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide is COc1ccc(Br)cc1CN(C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is SJRIRAKZMZKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-16-7-8-17(14-21(16)30(27,28)25-11-5-4-6-12-25)22(26)24(2)15-18-13-19(23)9-10-20(18)29-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 495.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).