N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

C44H49ClF3N7O2S2 — CID 66909596

IUPACN-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C44H49ClF3N7O2S2/c1-53(2)21-20-34(29-58-36-9-4-3-5-10-36)51-41-19-17-37(27-40(41)44(46,47)48)59(56,57)52-43-39-18-16-35(26-42(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-5,9-10,12-19,26-27,30,34,51H,6-8,11,20-25,28-29H2,1-2H3,(H,49,50,52)
InChIKeyREMBWMVHFCYDQR-UHFFFAOYSA-N
MW864.50 g/mol
LogP9.78
Rot. Bonds15

About N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66909596) has the molecular formula C44H49ClF3N7O2S2 and a molecular weight of 864.50 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66909596
Molecular FormulaC44H49ClF3N7O2S2
Molecular Weight864.50 g/mol
Exact Mass863.30
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C44H49ClF3N7O2S2/c1-53(2)21-20-34(29-58-36-9-4-3-5-10-36)51-41-19-17-37(27-40(41)44(46,47)48)59(56,57)52-43-39-18-16-35(26-42(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-5,9-10,12-19,26-27,30,34,51H,6-8,11,20-25,28-29H2,1-2H3,(H,49,50,52)
InChIKeyREMBWMVHFCYDQR-UHFFFAOYSA-N
XLogP9.78
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.50
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 66909596) is N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)ccc23)cc1C(F)(F)F.
What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is REMBWMVHFCYDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClF3N7O2S2/c1-53(2)21-20-34(29-58-36-9-4-3-5-10-36)51-41-19-17-37(27-40(41)44(46,47)48)59(56,57)52-43-39-18-16-35(26-42(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-5,9-10,12-19,26-27,30,34,51H,6-8,11,20-25,28-29H2,1-2H3,(H,49,50,52).
What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 864.50 g/mol, XLogP of 9.78, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).