N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

C44H45ClF3N7O2S2 — CID 66909395

IUPACN-[7-[4-[(5-chloro-2-phenylphenyl)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(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C44H45ClF3N7O2S2/c1-53(2)20-19-34(29-58-36-11-7-4-8-12-36)51-41-18-15-37(27-40(41)44(46,47)48)59(56,57)52-43-39-17-14-35(26-42(39)49-30-50-43)55-23-21-54(22-24-55)28-32-25-33(45)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,51H,19-24,28-29H2,1-2H3,(H,49,50,52)
InChIKeyMOTRBKHPKCKZCR-UHFFFAOYSA-N
MW860.47 g/mol
LogP9.62
Rot. Bonds15

About N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66909395) has the molecular formula C44H45ClF3N7O2S2 and a molecular weight of 860.47 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66909395
Molecular FormulaC44H45ClF3N7O2S2
Molecular Weight860.47 g/mol
Exact Mass859.27
IUPAC NameN-[7-[4-[(5-chloro-2-phenylphenyl)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(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C44H45ClF3N7O2S2/c1-53(2)20-19-34(29-58-36-11-7-4-8-12-36)51-41-18-15-37(27-40(41)44(46,47)48)59(56,57)52-43-39-17-14-35(26-42(39)49-30-50-43)55-23-21-54(22-24-55)28-32-25-33(45)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,51H,19-24,28-29H2,1-2H3,(H,49,50,52)
InChIKeyMOTRBKHPKCKZCR-UHFFFAOYSA-N
XLogP9.62
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.47
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 66909395) is N-[7-[4-[(5-chloro-2-phenylphenyl)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-[(5-chloro-2-phenylphenyl)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-[(5-chloro-2-phenylphenyl)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(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(F)(F)F.
What is the InChIKey of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MOTRBKHPKCKZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF3N7O2S2/c1-53(2)20-19-34(29-58-36-11-7-4-8-12-36)51-41-18-15-37(27-40(41)44(46,47)48)59(56,57)52-43-39-17-14-35(26-42(39)49-30-50-43)55-23-21-54(22-24-55)28-32-25-33(45)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,51H,19-24,28-29H2,1-2H3,(H,49,50,52).
What are the key properties of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 860.47 g/mol, XLogP of 9.62, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66909395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).