N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C21H23ClN4O2S — CID 121453155

IUPACN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H23ClN4O2S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(9-5-15)29(3,27)28/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+
InChIKeyFDFNIDALAFPZPM-IZZDOVSWSA-N
MW430.96 g/mol
LogP3.83
Rot. Bonds7

About N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 121453155) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID121453155
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H23ClN4O2S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(9-5-15)29(3,27)28/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+
InChIKeyFDFNIDALAFPZPM-IZZDOVSWSA-N
XLogP3.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 121453155) is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is FDFNIDALAFPZPM-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(9-5-15)29(3,27)28/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 430.96 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 121453155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).