N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide

C21H25BrN2O3S — CID 31145350

IUPACN-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-16-6-11-19(28(26,27)24-12-4-3-5-13-24)14-20(16)21(25)23(2)15-17-7-9-18(22)10-8-17/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMNRQHOHNYLAHJZ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.20
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 31145350) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID31145350
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-16-6-11-19(28(26,27)24-12-4-3-5-13-24)14-20(16)21(25)23(2)15-17-7-9-18(22)10-8-17/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyMNRQHOHNYLAHJZ-UHFFFAOYSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968958
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
2-chloro-N-methyl-5-pyrrolidin-1-ylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18127125
N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31285060
N-benzyl-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 99144006
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-morpholin-4-ylsulfonylbenzamide
CID 9094453
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55342700
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
N,2-dimethyl-N-(1-methylpiperidin-4-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2361083

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide (CID 31145350) is N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is MNRQHOHNYLAHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-16-6-11-19(28(26,27)24-12-4-3-5-13-24)14-20(16)21(25)23(2)15-17-7-9-18(22)10-8-17/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide?
N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 465.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 31145350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).