N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C23H34F3N3O3S — CID 16755765

IUPACN-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(C1CCN(C(=O)CNC2CCCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3N3O3S/c1-17(2)29(33(31,32)21-10-6-7-18(15-21)23(24,25)26)20-11-13-28(14-12-20)22(30)16-27-19-8-4-3-5-9-19/h6-7,10,15,17,19-20,27H,3-5,8-9,11-14,16H2,1-2H3
InChIKeySTLJHSQPAWYYET-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.02
Rot. Bonds7

About N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 16755765) has the molecular formula C23H34F3N3O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID16755765
Molecular FormulaC23H34F3N3O3S
Molecular Weight489.60 g/mol
Exact Mass489.23
IUPAC NameN-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(C1CCN(C(=O)CNC2CCCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3N3O3S/c1-17(2)29(33(31,32)21-10-6-7-18(15-21)23(24,25)26)20-11-13-28(14-12-20)22(30)16-27-19-8-4-3-5-9-19/h6-7,10,15,17,19-20,27H,3-5,8-9,11-14,16H2,1-2H3
InChIKeySTLJHSQPAWYYET-UHFFFAOYSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 16755765) is N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CC(C)N(C1CCN(C(=O)CNC2CCCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is STLJHSQPAWYYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O3S/c1-17(2)29(33(31,32)21-10-6-7-18(15-21)23(24,25)26)20-11-13-28(14-12-20)22(30)16-27-19-8-4-3-5-9-19/h6-7,10,15,17,19-20,27H,3-5,8-9,11-14,16H2,1-2H3.
What are the key properties of N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 489.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclohexylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16755765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).