4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid

C19H28N4O5S — CID 68798967

IUPAC4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C(CC1CCN(C(=O)O)CC1)Oc1cccc(NS(N)(=O)=O)c1C#N
InChIInChI=1S/C19H28N4O5S/c1-19(2,3)17(11-13-7-9-23(10-8-13)18(24)25)28-16-6-4-5-15(14(16)12-20)22-29(21,26)27/h4-6,13,17,22H,7-11H2,1-3H3,(H,24,25)(H2,21,26,27)
InChIKeyYTSMJWKDHQJQDD-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.75
Rot. Bonds6

About 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid

4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid (PubChem CID 68798967) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid
PubChem CID68798967
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C(CC1CCN(C(=O)O)CC1)Oc1cccc(NS(N)(=O)=O)c1C#N
InChIInChI=1S/C19H28N4O5S/c1-19(2,3)17(11-13-7-9-23(10-8-13)18(24)25)28-16-6-4-5-15(14(16)12-20)22-29(21,26)27/h4-6,13,17,22H,7-11H2,1-3H3,(H,24,25)(H2,21,26,27)
InChIKeyYTSMJWKDHQJQDD-UHFFFAOYSA-N
XLogP2.75
TPSA145.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid (CID 68798967) is 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid is CC(C)(C)C(CC1CCN(C(=O)O)CC1)Oc1cccc(NS(N)(=O)=O)c1C#N.
What is the InChIKey of 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid?
The InChIKey is YTSMJWKDHQJQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-19(2,3)17(11-13-7-9-23(10-8-13)18(24)25)28-16-6-4-5-15(14(16)12-20)22-29(21,26)27/h4-6,13,17,22H,7-11H2,1-3H3,(H,24,25)(H2,21,26,27).
What are the key properties of 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid?
4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68798967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).