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

C24H28N6O3S — CID 135389090

IUPACN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C24H28N6O3S/c1-29-11-13-30(14-12-29)23-21-9-3-16-15-17(4-10-20(16)22(21)26-24(25)27-23)28-34(31,32)19-7-5-18(33-2)6-8-19/h4-8,10,15,28H,3,9,11-14H2,1-2H3,(H2,25,26,27)
InChIKeyOEXNCKBMVPREFU-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.39
Rot. Bonds5

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

N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide (PubChem CID 135389090) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide
PubChem CID135389090
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC NameN-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C24H28N6O3S/c1-29-11-13-30(14-12-29)23-21-9-3-16-15-17(4-10-20(16)22(21)26-24(25)27-23)28-34(31,32)19-7-5-18(33-2)6-8-19/h4-8,10,15,28H,3,9,11-14H2,1-2H3,(H2,25,26,27)
InChIKeyOEXNCKBMVPREFU-UHFFFAOYSA-N
XLogP2.39
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide (CID 135389090) is N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide?
The InChIKey is OEXNCKBMVPREFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-29-11-13-30(14-12-29)23-21-9-3-16-15-17(4-10-20(16)22(21)26-24(25)27-23)28-34(31,32)19-7-5-18(33-2)6-8-19/h4-8,10,15,28H,3,9,11-14H2,1-2H3,(H2,25,26,27).
What are the key properties of N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide?
N-[2-amino-4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-8-yl]-4-methoxybenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 135389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).