4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide

C27H30N6O2S — CID 56953909

IUPAC4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N4CCN(C)CC4)nc4ccccc34)cc2)cc1
InChIInChI=1S/C27H30N6O2S/c1-20-7-13-23(14-8-20)36(34,35)31-22-11-9-21(10-12-22)19-28-26-24-5-3-4-6-25(24)29-27(30-26)33-17-15-32(2)16-18-33/h3-14,31H,15-19H2,1-2H3,(H,28,29,30)
InChIKeyVSTBVWUSFJRDRE-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.10
Rot. Bonds7

About 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide

4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 56953909) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide
PubChem CID56953909
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N4CCN(C)CC4)nc4ccccc34)cc2)cc1
InChIInChI=1S/C27H30N6O2S/c1-20-7-13-23(14-8-20)36(34,35)31-22-11-9-21(10-12-22)19-28-26-24-5-3-4-6-25(24)29-27(30-26)33-17-15-32(2)16-18-33/h3-14,31H,15-19H2,1-2H3,(H,28,29,30)
InChIKeyVSTBVWUSFJRDRE-UHFFFAOYSA-N
XLogP4.10
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 56953909) is 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N4CCN(C)CC4)nc4ccccc34)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is VSTBVWUSFJRDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-20-7-13-23(14-8-20)36(34,35)31-22-11-9-21(10-12-22)19-28-26-24-5-3-4-6-25(24)29-27(30-26)33-17-15-32(2)16-18-33/h3-14,31H,15-19H2,1-2H3,(H,28,29,30).
What are the key properties of 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 502.64 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56953909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).