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

C28H37F3N4O3S — CID 126711234

IUPAC1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C28H37F3N4O3S/c1-4-8-21(3)34-15-13-26(14-16-34)35(27(36)33-25-12-7-11-24(18-25)28(29,30)31)20-23-10-6-9-22(17-23)19-32-39(37,38)5-2/h5-7,9-12,17-18,21,26,32H,2,4,8,13-16,19-20H2,1,3H3,(H,33,36)
InChIKeyULBGOIDSQRPGGB-UHFFFAOYSA-N
MW566.69 g/mol
LogP5.96
Rot. Bonds11

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

1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126711234) has the molecular formula C28H37F3N4O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126711234
Molecular FormulaC28H37F3N4O3S
Molecular Weight566.69 g/mol
Exact Mass566.25
IUPAC Name1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CS(=O)(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
InChIInChI=1S/C28H37F3N4O3S/c1-4-8-21(3)34-15-13-26(14-16-34)35(27(36)33-25-12-7-11-24(18-25)28(29,30)31)20-23-10-6-9-22(17-23)19-32-39(37,38)5-2/h5-7,9-12,17-18,21,26,32H,2,4,8,13-16,19-20H2,1,3H3,(H,33,36)
InChIKeyULBGOIDSQRPGGB-UHFFFAOYSA-N
XLogP5.96
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126711234) is 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CS(=O)(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1.
What is the InChIKey of 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ULBGOIDSQRPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3S/c1-4-8-21(3)34-15-13-26(14-16-34)35(27(36)33-25-12-7-11-24(18-25)28(29,30)31)20-23-10-6-9-22(17-23)19-32-39(37,38)5-2/h5-7,9-12,17-18,21,26,32H,2,4,8,13-16,19-20H2,1,3H3,(H,33,36).
What are the key properties of 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 566.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).