3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine

C18H26N4O4S — CID 90038917

IUPAC3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILESCC(C)CC(=O)N1CCCC(COc2cccc(NS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)9-18(23)22-8-4-5-14(11-22)12-26-17-7-3-6-16(15(17)10-19)21-27(20,24)25/h3,6-7,13-14,21H,4-5,8-9,11-12H2,1-2H3,(H2,20,24,25)
InChIKeyVKCOSIOEXQDCIK-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.84
Rot. Bonds7

About 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (PubChem CID 90038917) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.

Molecular Properties

Compound Name3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
PubChem CID90038917
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILESCC(C)CC(=O)N1CCCC(COc2cccc(NS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)9-18(23)22-8-4-5-14(11-22)12-26-17-7-3-6-16(15(17)10-19)21-27(20,24)25/h3,6-7,13-14,21H,4-5,8-9,11-12H2,1-2H3,(H2,20,24,25)
InChIKeyVKCOSIOEXQDCIK-UHFFFAOYSA-N
XLogP1.84
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The IUPAC name of 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (CID 90038917) is 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.
What is the SMILES notation for 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The canonical SMILES for 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is CC(C)CC(=O)N1CCCC(COc2cccc(NS(N)(=O)=O)c2C#N)C1.
What is the InChIKey of 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The InChIKey is VKCOSIOEXQDCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-13(2)9-18(23)22-8-4-5-14(11-22)12-26-17-7-3-6-16(15(17)10-19)21-27(20,24)25/h3,6-7,13-14,21H,4-5,8-9,11-12H2,1-2H3,(H2,20,24,25).
What are the key properties of 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine has a molecular weight of 394.50 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is sourced from PubChem (CID 90038917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).