1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C20H20F3N3O5S — CID 3671373

IUPAC1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C20H20F3N3O5S/c21-19(22,23)20(30-16-9-2-3-10-17(16)31-20)25-18(27)24-14-7-6-8-15(13-14)32(28,29)26-11-4-1-5-12-26/h2-3,6-10,13H,1,4-5,11-12H2,(H2,24,25,27)
InChIKeyTWQZSXURJBIKOY-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.67
Rot. Bonds4

About 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 3671373) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID3671373
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C20H20F3N3O5S/c21-19(22,23)20(30-16-9-2-3-10-17(16)31-20)25-18(27)24-14-7-6-8-15(13-14)32(28,29)26-11-4-1-5-12-26/h2-3,6-10,13H,1,4-5,11-12H2,(H2,24,25,27)
InChIKeyTWQZSXURJBIKOY-UHFFFAOYSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9073638
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 3671373) is 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is TWQZSXURJBIKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c21-19(22,23)20(30-16-9-2-3-10-17(16)31-20)25-18(27)24-14-7-6-8-15(13-14)32(28,29)26-11-4-1-5-12-26/h2-3,6-10,13H,1,4-5,11-12H2,(H2,24,25,27).
What are the key properties of 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 471.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 3671373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).