N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C37H39N3O3S — CID 139943868

IUPACN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(-c2ccco2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C37H39N3O3S/c41-44(42,28-31-14-20-35(21-15-31)37-9-5-23-43-37)40(27-32-6-4-22-38-24-32)26-30-12-18-34(19-13-30)33-16-10-29(11-17-33)25-39-36-7-2-1-3-8-36/h4-6,9-24,36,39H,1-3,7-8,25-28H2
InChIKeyXAVMHEFQJKGRRY-UHFFFAOYSA-N
MW605.80 g/mol
LogP7.96
Rot. Bonds12

About N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 139943868) has the molecular formula C37H39N3O3S and a molecular weight of 605.80 g/mol. Its IUPAC name is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID139943868
Molecular FormulaC37H39N3O3S
Molecular Weight605.80 g/mol
Exact Mass605.27
IUPAC NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(-c2ccco2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C37H39N3O3S/c41-44(42,28-31-14-20-35(21-15-31)37-9-5-23-43-37)40(27-32-6-4-22-38-24-32)26-30-12-18-34(19-13-30)33-16-10-29(11-17-33)25-39-36-7-2-1-3-8-36/h4-6,9-24,36,39H,1-3,7-8,25-28H2
InChIKeyXAVMHEFQJKGRRY-UHFFFAOYSA-N
XLogP7.96
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
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-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943800
N-(pyridin-3-ylmethyl)thian-4-amine
CID 43394819
2-cyclohexyl-N-[4-(pyridin-3-ylmethylamino)cyclohexyl]acetamide
CID 169215534

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 139943868) is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is O=S(=O)(Cc1ccc(-c2ccco2)cc1)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1.
What is the InChIKey of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is XAVMHEFQJKGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3S/c41-44(42,28-31-14-20-35(21-15-31)37-9-5-23-43-37)40(27-32-6-4-22-38-24-32)26-30-12-18-34(19-13-30)33-16-10-29(11-17-33)25-39-36-7-2-1-3-8-36/h4-6,9-24,36,39H,1-3,7-8,25-28H2.
What are the key properties of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 605.80 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 139943868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).