N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide

C16H15BrN4O2S — CID 135281129

IUPACN-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C16H15BrN4O2S/c1-24(22,23)21-14-4-2-3-11(7-14)9-18-16-19-10-12-8-13(17)5-6-15(12)20-16/h2-8,10,21H,9H2,1H3,(H,18,19,20)
InChIKeyIAVWDSOYCAYSJA-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.38
Rot. Bonds5

About N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide

N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide (PubChem CID 135281129) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide
PubChem CID135281129
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC NameN-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C16H15BrN4O2S/c1-24(22,23)21-14-4-2-3-11(7-14)9-18-16-19-10-12-8-13(17)5-6-15(12)20-16/h2-8,10,21H,9H2,1H3,(H,18,19,20)
InChIKeyIAVWDSOYCAYSJA-UHFFFAOYSA-N
XLogP3.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide (CID 135281129) is N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNc2ncc3cc(Br)ccc3n2)c1.
What is the InChIKey of N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide?
The InChIKey is IAVWDSOYCAYSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c1-24(22,23)21-14-4-2-3-11(7-14)9-18-16-19-10-12-8-13(17)5-6-15(12)20-16/h2-8,10,21H,9H2,1H3,(H,18,19,20).
What are the key properties of N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide?
N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide has a molecular weight of 407.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-bromoquinazolin-2-yl)amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 135281129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).