N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

C19H18BrN3O2S — CID 1314313

IUPACN-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Br)cn2)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-14-6-9-17(10-7-14)26(24,25)23-18-5-3-2-4-15(18)12-21-19-11-8-16(20)13-22-19/h2-11,13,23H,12H2,1H3,(H,21,22)
InChIKeyKFHIQNFNFDGOKB-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.57
Rot. Bonds6

About N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1314313) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID1314313
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC NameN-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Br)cn2)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-14-6-9-17(10-7-14)26(24,25)23-18-5-3-2-4-15(18)12-21-19-11-8-16(20)13-22-19/h2-11,13,23H,12H2,1H3,(H,21,22)
InChIKeyKFHIQNFNFDGOKB-UHFFFAOYSA-N
XLogP4.57
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 1314313) is N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is KFHIQNFNFDGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-14-6-9-17(10-7-14)26(24,25)23-18-5-3-2-4-15(18)12-21-19-11-8-16(20)13-22-19/h2-11,13,23H,12H2,1H3,(H,21,22).
What are the key properties of N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 432.34 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5-bromo-2-pyridinyl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1314313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).