N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide

C29H25ClN4O2S — CID 121378083

IUPACN-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ccccc3n2)c(Cl)c1
InChIInChI=1S/C29H25ClN4O2S/c1-37(35,36)34-22-16-17-23(26(30)18-22)29-32-27-15-9-8-14-24(27)28(33-29)31-19-25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,25,34H,19H2,1H3,(H,31,32,33)
InChIKeyGAWFHEJTBODYDU-UHFFFAOYSA-N
MW529.07 g/mol
LogP6.57
Rot. Bonds8

About N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 121378083) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID121378083
Molecular FormulaC29H25ClN4O2S
Molecular Weight529.07 g/mol
Exact Mass528.14
IUPAC NameN-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ccccc3n2)c(Cl)c1
InChIInChI=1S/C29H25ClN4O2S/c1-37(35,36)34-22-16-17-23(26(30)18-22)29-32-27-15-9-8-14-24(27)28(33-29)31-19-25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,25,34H,19H2,1H3,(H,31,32,33)
InChIKeyGAWFHEJTBODYDU-UHFFFAOYSA-N
XLogP6.57
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide (CID 121378083) is N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ccccc3n2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is GAWFHEJTBODYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c1-37(35,36)34-22-16-17-23(26(30)18-22)29-32-27-15-9-8-14-24(27)28(33-29)31-19-25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,25,34H,19H2,1H3,(H,31,32,33).
What are the key properties of N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 529.07 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121378083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).