N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide

C26H32N6O2S — CID 135389085

IUPACN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide
SMILESCN1CCN(c2nc(N)nc3c2CCc2cc(NS(=O)(=O)CCCc4ccccc4)ccc2-3)CC1
InChIInChI=1S/C26H32N6O2S/c1-31-13-15-32(16-14-31)25-23-11-9-20-18-21(10-12-22(20)24(23)28-26(27)29-25)30-35(33,34)17-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,12,18,30H,5,8-9,11,13-17H2,1H3,(H2,27,28,29)
InChIKeyZNUAYLNYIJFPSO-UHFFFAOYSA-N
MW492.65 g/mol
LogP2.95
Rot. Bonds7

About N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide

N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide (PubChem CID 135389085) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide
PubChem CID135389085
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide
SMILESCN1CCN(c2nc(N)nc3c2CCc2cc(NS(=O)(=O)CCCc4ccccc4)ccc2-3)CC1
InChIInChI=1S/C26H32N6O2S/c1-31-13-15-32(16-14-31)25-23-11-9-20-18-21(10-12-22(20)24(23)28-26(27)29-25)30-35(33,34)17-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,12,18,30H,5,8-9,11,13-17H2,1H3,(H2,27,28,29)
InChIKeyZNUAYLNYIJFPSO-UHFFFAOYSA-N
XLogP2.95
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide?
The IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide (CID 135389085) is N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide is CN1CCN(c2nc(N)nc3c2CCc2cc(NS(=O)(=O)CCCc4ccccc4)ccc2-3)CC1.
What is the InChIKey of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide?
The InChIKey is ZNUAYLNYIJFPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-31-13-15-32(16-14-31)25-23-11-9-20-18-21(10-12-22(20)24(23)28-26(27)29-25)30-35(33,34)17-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,12,18,30H,5,8-9,11,13-17H2,1H3,(H2,27,28,29).
What are the key properties of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide?
N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide has a molecular weight of 492.65 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-3-phenylpropane-1-sulfonamide is sourced from PubChem (CID 135389085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).