1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C27H35F3N4O3S — CID 126711176

IUPAC1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C27H35F3N4O3S/c1-4-8-20(3)33-15-13-25(14-16-33)34(19-21-9-6-12-24(17-21)32-38(36,37)5-2)26(35)31-23-11-7-10-22(18-23)27(28,29)30/h5-7,9-12,17-18,20,25,32H,2,4,8,13-16,19H2,1,3H3,(H,31,35)
InChIKeyDZJGBULDDPSUAD-UHFFFAOYSA-N
MW552.66 g/mol
LogP6.28
Rot. Bonds10

About 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126711176) has the molecular formula C27H35F3N4O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126711176
Molecular FormulaC27H35F3N4O3S
Molecular Weight552.66 g/mol
Exact Mass552.24
IUPAC Name1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C27H35F3N4O3S/c1-4-8-20(3)33-15-13-25(14-16-33)34(19-21-9-6-12-24(17-21)32-38(36,37)5-2)26(35)31-23-11-7-10-22(18-23)27(28,29)30/h5-7,9-12,17-18,20,25,32H,2,4,8,13-16,19H2,1,3H3,(H,31,35)
InChIKeyDZJGBULDDPSUAD-UHFFFAOYSA-N
XLogP6.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126711176) is 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CS(=O)(=O)Nc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1.
What is the InChIKey of 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DZJGBULDDPSUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3S/c1-4-8-20(3)33-15-13-25(14-16-33)34(19-21-9-6-12-24(17-21)32-38(36,37)5-2)26(35)31-23-11-7-10-22(18-23)27(28,29)30/h5-7,9-12,17-18,20,25,32H,2,4,8,13-16,19H2,1,3H3,(H,31,35).
What are the key properties of 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 552.66 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).