N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C39H38F3N3O2S — CID 139944098

IUPACN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C39H38F3N3O2S/c40-39(41,42)36-20-16-34(17-21-36)35-18-22-38(23-19-35)48(46,47)45(28-31-5-4-24-43-25-31)27-30-10-14-33(15-11-30)32-12-8-29(9-13-32)26-44-37-6-2-1-3-7-37/h4-5,8-25,37,44H,1-3,6-7,26-28H2
InChIKeyHYFPRZOHMMRUNH-UHFFFAOYSA-N
MW669.81 g/mol
LogP9.25
Rot. Bonds11

About N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 139944098) has the molecular formula C39H38F3N3O2S and a molecular weight of 669.81 g/mol. Its IUPAC name is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID139944098
Molecular FormulaC39H38F3N3O2S
Molecular Weight669.81 g/mol
Exact Mass669.26
IUPAC NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C39H38F3N3O2S/c40-39(41,42)36-20-16-34(17-21-36)35-18-22-38(23-19-35)48(46,47)45(28-31-5-4-24-43-25-31)27-30-10-14-33(15-11-30)32-12-8-29(9-13-32)26-44-37-6-2-1-3-7-37/h4-5,8-25,37,44H,1-3,6-7,26-28H2
InChIKeyHYFPRZOHMMRUNH-UHFFFAOYSA-N
XLogP9.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 139944098) is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1.
What is the InChIKey of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is HYFPRZOHMMRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N3O2S/c40-39(41,42)36-20-16-34(17-21-36)35-18-22-38(23-19-35)48(46,47)45(28-31-5-4-24-43-25-31)27-30-10-14-33(15-11-30)32-12-8-29(9-13-32)26-44-37-6-2-1-3-7-37/h4-5,8-25,37,44H,1-3,6-7,26-28H2.
What are the key properties of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 669.81 g/mol, XLogP of 9.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 139944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).