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

C21H18N4O3S — CID 71612454

IUPACN-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc(O)c4)c3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-29(27,28)25-17-6-2-4-14(10-17)15-8-9-20-19(11-15)21(23-13-22-20)24-16-5-3-7-18(26)12-16/h2-13,25-26H,1H3,(H,22,23,24)
InChIKeyLIUVILQGTPHLCP-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.12
Rot. Bonds5

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

N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 71612454) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID71612454
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc(O)c4)c3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-29(27,28)25-17-6-2-4-14(10-17)15-8-9-20-19(11-15)21(23-13-22-20)24-16-5-3-7-18(26)12-16/h2-13,25-26H,1H3,(H,22,23,24)
InChIKeyLIUVILQGTPHLCP-UHFFFAOYSA-N
XLogP4.12
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide (CID 71612454) is N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc(O)c4)c3c2)c1.
What is the InChIKey of N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is LIUVILQGTPHLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-29(27,28)25-17-6-2-4-14(10-17)15-8-9-20-19(11-15)21(23-13-22-20)24-16-5-3-7-18(26)12-16/h2-13,25-26H,1H3,(H,22,23,24).
What are the key properties of N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-hydroxyanilino)quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71612454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).