1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea

C15H21N3O3S — CID 44512114

IUPAC1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea
SMILES[2H]C1([2H])CC2C(C1)C([2H])([2H])N(NC(=O)NS(=O)(=O)c1ccc(C([2H])([2H])[2H])cc1)C2([2H])[2H]
InChIInChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/i1D3,2D2,9D2,10D2
InChIKeyBOVGTQGAOIONJV-COWIDNRPSA-N
MW332.47 g/mol
LogP1.63
Rot. Bonds4

About 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea

1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea (PubChem CID 44512114) has the molecular formula C15H21N3O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea
PubChem CID44512114
Molecular FormulaC15H21N3O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea
SMILES[2H]C1([2H])CC2C(C1)C([2H])([2H])N(NC(=O)NS(=O)(=O)c1ccc(C([2H])([2H])[2H])cc1)C2([2H])[2H]
InChIInChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/i1D3,2D2,9D2,10D2
InChIKeyBOVGTQGAOIONJV-COWIDNRPSA-N
XLogP1.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea
CID 71752604
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid
CID 139201721
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
CID 44582376
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(4-methylphenyl)sulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 110747288

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea (CID 44512114) is 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea is [2H]C1([2H])CC2C(C1)C([2H])([2H])N(NC(=O)NS(=O)(=O)c1ccc(C([2H])([2H])[2H])cc1)C2([2H])[2H].
What is the InChIKey of 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea?
The InChIKey is BOVGTQGAOIONJV-COWIDNRPSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/i1D3,2D2,9D2,10D2.
What are the key properties of 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea?
1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea has a molecular weight of 332.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea is sourced from PubChem (CID 44512114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).