N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide

C18H21BrN2O4S2 — CID 55483004

IUPACN-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C18H21BrN2O4S2/c1-14-13-17(7-8-18(14)19)27(24,25)21-11-9-15(10-12-21)20-26(22,23)16-5-3-2-4-6-16/h2-8,13,15,20H,9-12H2,1H3
InChIKeyVGOQTEZBQBMWGV-UHFFFAOYSA-N
MW473.41 g/mol
LogP2.89
Rot. Bonds5

About N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide

N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide (PubChem CID 55483004) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
PubChem CID55483004
Molecular FormulaC18H21BrN2O4S2
Molecular Weight473.41 g/mol
Exact Mass472.01
IUPAC NameN-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C18H21BrN2O4S2/c1-14-13-17(7-8-18(14)19)27(24,25)21-11-9-15(10-12-21)20-26(22,23)16-5-3-2-4-6-16/h2-8,13,15,20H,9-12H2,1H3
InChIKeyVGOQTEZBQBMWGV-UHFFFAOYSA-N
XLogP2.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
CID 40952437
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
4-bromo-N-(4-cyanocyclohexyl)-3-methylbenzenesulfonamide
CID 134362277
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
N-cyclopropyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzenesulfonamide
CID 7130388
1-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperidin-4-amine
CID 60819969

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide (CID 55483004) is N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc1Br.
What is the InChIKey of N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide?
The InChIKey is VGOQTEZBQBMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-14-13-17(7-8-18(14)19)27(24,25)21-11-9-15(10-12-21)20-26(22,23)16-5-3-2-4-6-16/h2-8,13,15,20H,9-12H2,1H3.
What are the key properties of N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide?
N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide has a molecular weight of 473.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 55483004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).