N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide

C33H37N3O2S — CID 139943771

IUPACN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C33H37N3O2S/c37-39(38,26-29-8-3-1-4-9-29)36(25-30-10-7-21-34-22-30)24-28-15-19-32(20-16-28)31-17-13-27(14-18-31)23-35-33-11-5-2-6-12-33/h1,3-4,7-10,13-22,33,35H,2,5-6,11-12,23-26H2
InChIKeyAKPCJYLRYDMYSY-UHFFFAOYSA-N
MW539.75 g/mol
LogP6.70
Rot. Bonds11

About N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 139943771) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID139943771
Molecular FormulaC33H37N3O2S
Molecular Weight539.75 g/mol
Exact Mass539.26
IUPAC NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C33H37N3O2S/c37-39(38,26-29-8-3-1-4-9-29)36(25-30-10-7-21-34-22-30)24-28-15-19-32(20-16-28)31-17-13-27(14-18-31)23-35-33-11-5-2-6-12-33/h1,3-4,7-10,13-22,33,35H,2,5-6,11-12,23-26H2
InChIKeyAKPCJYLRYDMYSY-UHFFFAOYSA-N
XLogP6.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943868
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
N-benzyl-1-[4-[(cyclopropylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 113241813
benzene;N-benzylcyclohexanamine
CID 142622843
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 139943771) is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide is O=S(=O)(Cc1ccccc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1.
What is the InChIKey of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is AKPCJYLRYDMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2S/c37-39(38,26-29-8-3-1-4-9-29)36(25-30-10-7-21-34-22-30)24-28-15-19-32(20-16-28)31-17-13-27(14-18-31)23-35-33-11-5-2-6-12-33/h1,3-4,7-10,13-22,33,35H,2,5-6,11-12,23-26H2.
What are the key properties of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 539.75 g/mol, XLogP of 6.70, 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]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 139943771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).