N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

C47H52F3N5O5S2 — CID 131975467

IUPACN-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C47H52F3N5O5S2/c1-2-35-32-43(20-21-45(35)51-39(22-23-53-28-30-59-31-29-53)34-61-42-9-4-3-5-10-42)62(57,58)52-46(56)37-12-16-40(17-13-37)55-26-24-54(25-27-55)33-38-8-6-7-11-44(38)36-14-18-41(19-15-36)60-47(48,49)50/h3-21,32,39,51H,2,22-31,33-34H2,1H3,(H,52,56)/t39-/m1/s1
InChIKeyFSNQLSIYXZXLHG-LDLOPFEMSA-N
MW888.09 g/mol
LogP8.55
Rot. Bonds17

About N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131975467) has the molecular formula C47H52F3N5O5S2 and a molecular weight of 888.09 g/mol. Its IUPAC name is N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID131975467
Molecular FormulaC47H52F3N5O5S2
Molecular Weight888.09 g/mol
Exact Mass887.34
IUPAC NameN-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C47H52F3N5O5S2/c1-2-35-32-43(20-21-45(35)51-39(22-23-53-28-30-59-31-29-53)34-61-42-9-4-3-5-10-42)62(57,58)52-46(56)37-12-16-40(17-13-37)55-26-24-54(25-27-55)33-38-8-6-7-11-44(38)36-14-18-41(19-15-36)60-47(48,49)50/h3-21,32,39,51H,2,22-31,33-34H2,1H3,(H,52,56)/t39-/m1/s1
InChIKeyFSNQLSIYXZXLHG-LDLOPFEMSA-N
XLogP8.55
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.09
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 131975467) is N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is CCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
What is the InChIKey of N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is FSNQLSIYXZXLHG-LDLOPFEMSA-N. The full InChI is InChI=1S/C47H52F3N5O5S2/c1-2-35-32-43(20-21-45(35)51-39(22-23-53-28-30-59-31-29-53)34-61-42-9-4-3-5-10-42)62(57,58)52-46(56)37-12-16-40(17-13-37)55-26-24-54(25-27-55)33-38-8-6-7-11-44(38)36-14-18-41(19-15-36)60-47(48,49)50/h3-21,32,39,51H,2,22-31,33-34H2,1H3,(H,52,56)/t39-/m1/s1.
What are the key properties of N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?
N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 888.09 g/mol, XLogP of 8.55, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131975467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).