1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

C14H17F3IN3O3S — CID 167942948

IUPAC1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESO=C(NC1CCCN(CC(F)(F)F)C1)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C14H17F3IN3O3S/c15-14(16,17)9-21-6-2-4-11(8-21)19-13(22)20-25(23,24)12-5-1-3-10(18)7-12/h1,3,5,7,11H,2,4,6,8-9H2,(H2,19,20,22)
InChIKeyWSTTYVLOXRTVEC-UHFFFAOYSA-N
MW491.27 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (PubChem CID 167942948) has the molecular formula C14H17F3IN3O3S and a molecular weight of 491.27 g/mol. Its IUPAC name is 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
PubChem CID167942948
Molecular FormulaC14H17F3IN3O3S
Molecular Weight491.27 g/mol
Exact Mass491.00
IUPAC Name1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESO=C(NC1CCCN(CC(F)(F)F)C1)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C14H17F3IN3O3S/c15-14(16,17)9-21-6-2-4-11(8-21)19-13(22)20-25(23,24)12-5-1-3-10(18)7-12/h1,3,5,7,11H,2,4,6,8-9H2,(H2,19,20,22)
InChIKeyWSTTYVLOXRTVEC-UHFFFAOYSA-N
XLogP2.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The IUPAC name of 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (CID 167942948) is 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is O=C(NC1CCCN(CC(F)(F)F)C1)NS(=O)(=O)c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The InChIKey is WSTTYVLOXRTVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3IN3O3S/c15-14(16,17)9-21-6-2-4-11(8-21)19-13(22)20-25(23,24)12-5-1-3-10(18)7-12/h1,3,5,7,11H,2,4,6,8-9H2,(H2,19,20,22).
What are the key properties of 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea has a molecular weight of 491.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)sulfonyl-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is sourced from PubChem (CID 167942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).