N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide

C21H18N4O2S — CID 3234008

IUPACN-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIInChI=1S/C21H18N4O2S/c1-28(26,27)25-18-9-5-6-15(12-18)16-10-11-20-19(13-16)21(23-14-22-20)24-17-7-3-2-4-8-17/h2-14,25H,1H3,(H,22,23,24)
InChIKeyMIVJHDGDOYNMED-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.41
Rot. Bonds5

About N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide

N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide (PubChem CID 3234008) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide
PubChem CID3234008
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIInChI=1S/C21H18N4O2S/c1-28(26,27)25-18-9-5-6-15(12-18)16-10-11-20-19(13-16)21(23-14-22-20)24-17-7-3-2-4-8-17/h2-14,25H,1H3,(H,22,23,24)
InChIKeyMIVJHDGDOYNMED-UHFFFAOYSA-N
XLogP4.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide (CID 3234008) is N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1.
What is the InChIKey of N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide?
The InChIKey is MIVJHDGDOYNMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-28(26,27)25-18-9-5-6-15(12-18)16-10-11-20-19(13-16)21(23-14-22-20)24-17-7-3-2-4-8-17/h2-14,25H,1H3,(H,22,23,24).
What are the key properties of N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide?
N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 3234008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).