1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea

C14H21N3O3S — CID 71752604

IUPAC1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea
SMILES[2H]c1c([2H])c(S(=O)(=O)NC(=O)NN2CCCCCC2)c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/i1D3,6D,7D,8D,9D
InChIKeyOUDSBRTVNLOZBN-DMONGCNRSA-N
MW318.45 g/mol
LogP1.77
Rot. Bonds4

About 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea

1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea (PubChem CID 71752604) has the molecular formula C14H21N3O3S and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea
PubChem CID71752604
Molecular FormulaC14H21N3O3S
Molecular Weight318.45 g/mol
Exact Mass318.17
IUPAC Name1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea
SMILES[2H]c1c([2H])c(S(=O)(=O)NC(=O)NN2CCCCCC2)c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/i1D3,6D,7D,8D,9D
InChIKeyOUDSBRTVNLOZBN-DMONGCNRSA-N
XLogP1.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea
CID 44512114
3-phenyl-N-[2-[4-(piperidin-1-ylcarbamoylsulfamoyl)phenyl]ethyl]propanamide
CID 21389041
4-chloro-3-methyl-N-[2-[4-(piperidin-1-ylcarbamoylsulfamoyl)phenyl]ethyl]benzamide
CID 21388992
1,3-dipyrrolidin-1-ylurea
CID 140976479
N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-ethenyl-1,2-oxazole-3-carboxamide
CID 163869068
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
CID 101074421
1-(4-methylphenyl)sulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 110747288
N-pyrrolidin-1-ylacetamide
CID 22023174
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-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea (CID 71752604) is 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea is [2H]c1c([2H])c(S(=O)(=O)NC(=O)NN2CCCCCC2)c([2H])c([2H])c1C([2H])([2H])[2H].
What is the InChIKey of 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea?
The InChIKey is OUDSBRTVNLOZBN-DMONGCNRSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/i1D3,6D,7D,8D,9D.
What are the key properties of 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea?
1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea has a molecular weight of 318.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]sulfonylurea is sourced from PubChem (CID 71752604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).