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

C23H27ClN4O2S — CID 121453021

IUPACN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H27ClN4O2S/c1-4-28(5-2)15-14-25-23-20-16-18(24)9-12-21(20)26-22(27-23)13-8-17-6-10-19(11-7-17)31(3,29)30/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,27)/b13-8+
InChIKeyQQMPDLYQWNTWCK-MDWZMJQESA-N
MW459.02 g/mol
LogP4.61
Rot. Bonds9

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

N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 121453021) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID121453021
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H27ClN4O2S/c1-4-28(5-2)15-14-25-23-20-16-18(24)9-12-21(20)26-22(27-23)13-8-17-6-10-19(11-7-17)31(3,29)30/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,27)/b13-8+
InChIKeyQQMPDLYQWNTWCK-MDWZMJQESA-N
XLogP4.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.61
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'-diethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 121453021) is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)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'-diethylethane-1,2-diamine?
The InChIKey is QQMPDLYQWNTWCK-MDWZMJQESA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-4-28(5-2)15-14-25-23-20-16-18(24)9-12-21(20)26-22(27-23)13-8-17-6-10-19(11-7-17)31(3,29)30/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,26,27)/b13-8+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 459.02 g/mol, XLogP of 4.61, 9 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'-diethylethane-1,2-diamine is sourced from PubChem (CID 121453021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).