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

C18H26N4O4S — CID 123241024

IUPAC(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILES[C-]#[N+]c1c(NS(N)(=O)=O)cccc1OC[C@@H]1CCCN(C(=O)CC(C)C)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)10-17(23)22-9-5-6-14(11-22)12-26-16-8-4-7-15(18(16)20-3)21-27(19,24)25/h4,7-8,13-14,21H,5-6,9-12H2,1-2H3,(H2,19,24,25)/t14-/m1/s1
InChIKeyOHHOSISTRXHHDZ-CQSZACIVSA-N
MW394.50 g/mol
LogP2.52
Rot. Bonds7

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

(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (PubChem CID 123241024) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.

Molecular Properties

Compound Name(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
PubChem CID123241024
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
SMILES[C-]#[N+]c1c(NS(N)(=O)=O)cccc1OC[C@@H]1CCCN(C(=O)CC(C)C)C1
InChIInChI=1S/C18H26N4O4S/c1-13(2)10-17(23)22-9-5-6-14(11-22)12-26-16-8-4-7-15(18(16)20-3)21-27(19,24)25/h4,7-8,13-14,21H,5-6,9-12H2,1-2H3,(H2,19,24,25)/t14-/m1/s1
InChIKeyOHHOSISTRXHHDZ-CQSZACIVSA-N
XLogP2.52
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90038917
(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90071394
2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
CID 175630709
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
CID 126794413
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The IUPAC name of (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine (CID 123241024) is (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine.
What is the SMILES notation for (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The canonical SMILES for (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is [C-]#[N+]c1c(NS(N)(=O)=O)cccc1OC[C@@H]1CCCN(C(=O)CC(C)C)C1.
What is the InChIKey of (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
The InChIKey is OHHOSISTRXHHDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-13(2)10-17(23)22-9-5-6-14(11-22)12-26-16-8-4-7-15(18(16)20-3)21-27(19,24)25/h4,7-8,13-14,21H,5-6,9-12H2,1-2H3,(H2,19,24,25)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine?
(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine has a molecular weight of 394.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine is sourced from PubChem (CID 123241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).