3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide

C20H24BrClN2O3S — CID 55914799

IUPAC3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C20H24BrClN2O3S/c1-14-5-3-4-6-15(14)13-24-9-7-17(8-10-24)23-28(25,26)19-12-16(22)11-18(21)20(19)27-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3
InChIKeyZCKMAMSWMGATAT-UHFFFAOYSA-N
MW487.85 g/mol
LogP4.36
Rot. Bonds6

About 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide

3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 55914799) has the molecular formula C20H24BrClN2O3S and a molecular weight of 487.85 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID55914799
Molecular FormulaC20H24BrClN2O3S
Molecular Weight487.85 g/mol
Exact Mass486.04
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C20H24BrClN2O3S/c1-14-5-3-4-6-15(14)13-24-9-7-17(8-10-24)23-28(25,26)19-12-16(22)11-18(21)20(19)27-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3
InChIKeyZCKMAMSWMGATAT-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 60540087
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698
(2R)-3-methoxy-2-methyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 99785782
3,5-dichloro-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 110758530
N-(1-benzylpiperidin-4-yl)-2-bromobenzenesulfonamide
CID 40562452
N-(1-benzylpiperidin-4-yl)-2-methoxybenzenesulfonamide
CID 51169998
3-bromo-5-chloro-N-[2-(hydroxymethyl)cyclopentyl]-2-methoxybenzenesulfonamide
CID 103836067
N-[2-(aminomethyl)cyclopentyl]-3-bromo-5-chloro-2-methoxybenzenesulfonamide;hydrochloride
CID 119985656
3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052686
3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120723014
3-bromo-5-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 55544609
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 55914799) is 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccccc2C)CC1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is ZCKMAMSWMGATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN2O3S/c1-14-5-3-4-6-15(14)13-24-9-7-17(8-10-24)23-28(25,26)19-12-16(22)11-18(21)20(19)27-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 487.85 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 55914799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).