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

C18H26N4O4S — CID 90071394

IUPAC(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILESCC(C)CC(=O)N1CCC[C@@H](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)/t14-/m1/s1
InChIKeyVKCOSIOEXQDCIK-CQSZACIVSA-N
MW394.50 g/mol
LogP1.84
Rot. Bonds7

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

(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (PubChem CID 90071394) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.

Molecular Properties

Compound Name(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
PubChem CID90071394
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILESCC(C)CC(=O)N1CCC[C@@H](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)/t14-/m1/s1
InChIKeyVKCOSIOEXQDCIK-CQSZACIVSA-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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Related Compounds

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90038917
(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 123241024
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
CID 175630709
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 66748141
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]furan
CID 66746735
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
CID 126794413
1-(3-benzoylpiperidin-1-yl)-3-methylbutan-1-one
CID 110394462
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The IUPAC name of (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (CID 90071394) is (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.
What is the SMILES notation for (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The canonical SMILES for (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is CC(C)CC(=O)N1CCC[C@@H](COc2cccc(NS(N)(=O)=O)c2C#N)C1.
What is the InChIKey of (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The InChIKey is VKCOSIOEXQDCIK-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
(3R)-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 (3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is sourced from PubChem (CID 90071394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).