N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide

C18H20N4O2S — CID 123857819

IUPACN-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2ccc3ncncc3c2)c1C
InChIInChI=1S/C18H20N4O2S/c1-3-9-25(23,24)22-17-6-4-5-16(13(17)2)21-15-7-8-18-14(10-15)11-19-12-20-18/h4-8,10-12,21-22H,3,9H2,1-2H3
InChIKeyXVWBSOCIHVFEOI-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.83
Rot. Bonds6

About N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide

N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide (PubChem CID 123857819) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
PubChem CID123857819
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2ccc3ncncc3c2)c1C
InChIInChI=1S/C18H20N4O2S/c1-3-9-25(23,24)22-17-6-4-5-16(13(17)2)21-15-7-8-18-14(10-15)11-19-12-20-18/h4-8,10-12,21-22H,3,9H2,1-2H3
InChIKeyXVWBSOCIHVFEOI-UHFFFAOYSA-N
XLogP3.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide (CID 123857819) is N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncncc3c2)c1C.
What is the InChIKey of N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide?
The InChIKey is XVWBSOCIHVFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-9-25(23,24)22-17-6-4-5-16(13(17)2)21-15-7-8-18-14(10-15)11-19-12-20-18/h4-8,10-12,21-22H,3,9H2,1-2H3.
What are the key properties of N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide?
N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123857819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).