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

C42H43ClF3N7O2S3 — CID 66909550

IUPACN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C42H43ClF3N7O2S3/c1-51(2)17-16-32(27-57-40-9-6-22-56-40)49-38-15-12-34(25-37(38)42(44,45)46)58(54,55)50-41-36-14-11-33(24-39(36)47-28-48-41)53-20-18-52(19-21-53)26-30-23-31(43)10-13-35(30)29-7-4-3-5-8-29/h3-15,22-25,28,32,49H,16-21,26-27H2,1-2H3,(H,47,48,50)
InChIKeyKSDVKZOBJBHHRE-UHFFFAOYSA-N
MW866.50 g/mol
LogP9.68
Rot. Bonds15

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

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66909550) has the molecular formula C42H43ClF3N7O2S3 and a molecular weight of 866.50 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-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-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66909550
Molecular FormulaC42H43ClF3N7O2S3
Molecular Weight866.50 g/mol
Exact Mass865.23
IUPAC NameN-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C42H43ClF3N7O2S3/c1-51(2)17-16-32(27-57-40-9-6-22-56-40)49-38-15-12-34(25-37(38)42(44,45)46)58(54,55)50-41-36-14-11-33(24-39(36)47-28-48-41)53-20-18-52(19-21-53)26-30-23-31(43)10-13-35(30)29-7-4-3-5-8-29/h3-15,22-25,28,32,49H,16-21,26-27H2,1-2H3,(H,47,48,50)
InChIKeyKSDVKZOBJBHHRE-UHFFFAOYSA-N
XLogP9.68
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.50
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-thiophen-2-ylsulfanylbutan-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-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 66909550) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-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-thiophen-2-ylsulfanylbutan-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-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCC(CSc1cccs1)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-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KSDVKZOBJBHHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClF3N7O2S3/c1-51(2)17-16-32(27-57-40-9-6-22-56-40)49-38-15-12-34(25-37(38)42(44,45)46)58(54,55)50-41-36-14-11-33(24-39(36)47-28-48-41)53-20-18-52(19-21-53)26-30-23-31(43)10-13-35(30)29-7-4-3-5-8-29/h3-15,22-25,28,32,49H,16-21,26-27H2,1-2H3,(H,47,48,50).
What are the key properties of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 866.50 g/mol, XLogP of 9.68, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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-thiophen-2-ylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66909550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).