3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide

C21H23Cl2N5O2S — CID 91394968

IUPAC3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
SMILESCN1CCN(c2nc(NS(=O)(=O)c3ccc(CCl)c(CCl)c3)c3ccccc3n2)CC1
InChIInChI=1S/C21H23Cl2N5O2S/c1-27-8-10-28(11-9-27)21-24-19-5-3-2-4-18(19)20(25-21)26-31(29,30)17-7-6-15(13-22)16(12-17)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,26)
InChIKeyFVWQKHYPKOFGCZ-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.66
Rot. Bonds6

About 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide

3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide (PubChem CID 91394968) has the molecular formula C21H23Cl2N5O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
PubChem CID91394968
Molecular FormulaC21H23Cl2N5O2S
Molecular Weight480.42 g/mol
Exact Mass479.09
IUPAC Name3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
SMILESCN1CCN(c2nc(NS(=O)(=O)c3ccc(CCl)c(CCl)c3)c3ccccc3n2)CC1
InChIInChI=1S/C21H23Cl2N5O2S/c1-27-8-10-28(11-9-27)21-24-19-5-3-2-4-18(19)20(25-21)26-31(29,30)17-7-6-15(13-22)16(12-17)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,26)
InChIKeyFVWQKHYPKOFGCZ-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The IUPAC name of 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide (CID 91394968) is 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The canonical SMILES for 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide is CN1CCN(c2nc(NS(=O)(=O)c3ccc(CCl)c(CCl)c3)c3ccccc3n2)CC1.
What is the InChIKey of 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The InChIKey is FVWQKHYPKOFGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2S/c1-27-8-10-28(11-9-27)21-24-19-5-3-2-4-18(19)20(25-21)26-31(29,30)17-7-6-15(13-22)16(12-17)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,24,25,26).
What are the key properties of 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide has a molecular weight of 480.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 91394968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).