2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide

C18H21BrClN3O2S — CID 67303689

IUPAC2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCN(c1cc(NS(=O)(=O)c2ccccc2Br)ccc1Cl)C1CCNCC1
InChIInChI=1S/C18H21BrClN3O2S/c1-23(14-8-10-21-11-9-14)17-12-13(6-7-16(17)20)22-26(24,25)18-5-3-2-4-15(18)19/h2-7,12,14,21-22H,8-11H2,1H3
InChIKeyJTWWFCINYVTOQD-UHFFFAOYSA-N
MW458.81 g/mol
LogP4.09
Rot. Bonds5

About 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide

2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 67303689) has the molecular formula C18H21BrClN3O2S and a molecular weight of 458.81 g/mol. Its IUPAC name is 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID67303689
Molecular FormulaC18H21BrClN3O2S
Molecular Weight458.81 g/mol
Exact Mass457.02
IUPAC Name2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCN(c1cc(NS(=O)(=O)c2ccccc2Br)ccc1Cl)C1CCNCC1
InChIInChI=1S/C18H21BrClN3O2S/c1-23(14-8-10-21-11-9-14)17-12-13(6-7-16(17)20)22-26(24,25)18-5-3-2-4-15(18)19/h2-7,12,14,21-22H,8-11H2,1H3
InChIKeyJTWWFCINYVTOQD-UHFFFAOYSA-N
XLogP4.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide
CID 67303116
2-bromo-N-[3-(dimethylamino)-4-methylphenyl]benzenesulfonamide
CID 115379035
2-bromo-N-(4-chloro-3-fluorophenyl)benzenesulfonamide
CID 47310409
4-fluoro-N-[4-methoxy-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide
CID 67303827
3-bromo-2-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 120999700
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
N-(3-bromo-4-chlorophenyl)-2-hydroxybenzenesulfonamide
CID 81245009
2-bromo-N-(4-tert-butylphenyl)benzenesulfonamide
CID 3263186
N-methyl-2-[methyl(pyrrolidin-3-yl)amino]benzenesulfonamide
CID 63301799
2-bromo-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3264977
2-bromo-N-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]benzenesulfonamide
CID 26949865
N-[4-[(2-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 17459656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide (CID 67303689) is 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide is CN(c1cc(NS(=O)(=O)c2ccccc2Br)ccc1Cl)C1CCNCC1.
What is the InChIKey of 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is JTWWFCINYVTOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O2S/c1-23(14-8-10-21-11-9-14)17-12-13(6-7-16(17)20)22-26(24,25)18-5-3-2-4-15(18)19/h2-7,12,14,21-22H,8-11H2,1H3.
What are the key properties of 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide?
2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 458.81 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-chloro-3-[methyl(piperidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 67303689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).