2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide

C16H23ClN6O2S — CID 91029103

IUPAC2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide
SMILESCC(CS(N)(=O)=O)Nc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H23ClN6O2S/c1-11(10-26(18,24)25)19-15-13-9-12(17)3-4-14(13)20-16(21-15)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,24,25)(H,19,20,21)
InChIKeyAQJSCUOSUFNKNS-UHFFFAOYSA-N
MW398.92 g/mol
LogP1.12
Rot. Bonds5

About 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide

2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide (PubChem CID 91029103) has the molecular formula C16H23ClN6O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide
PubChem CID91029103
Molecular FormulaC16H23ClN6O2S
Molecular Weight398.92 g/mol
Exact Mass398.13
IUPAC Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide
SMILESCC(CS(N)(=O)=O)Nc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H23ClN6O2S/c1-11(10-26(18,24)25)19-15-13-9-12(17)3-4-14(13)20-16(21-15)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,24,25)(H,19,20,21)
InChIKeyAQJSCUOSUFNKNS-UHFFFAOYSA-N
XLogP1.12
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide?
The IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide (CID 91029103) is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide is CC(CS(N)(=O)=O)Nc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide?
The InChIKey is AQJSCUOSUFNKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O2S/c1-11(10-26(18,24)25)19-15-13-9-12(17)3-4-14(13)20-16(21-15)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H2,18,24,25)(H,19,20,21).
What are the key properties of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide?
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 398.92 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 91029103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).