4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide

C14H21FN2O2S — CID 129313231

IUPAC4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide
SMILESCOC(C1=CC=CC(S(=O)NC2CC2)C=C1)C(N)CF
InChIInChI=1S/C14H21FN2O2S/c1-19-14(13(16)9-15)10-3-2-4-12(8-5-10)20(18)17-11-6-7-11/h2-5,8,11-14,17H,6-7,9,16H2,1H3
InChIKeyUCHSRGPQKKQFLP-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.13
Rot. Bonds7

About 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide

4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide (PubChem CID 129313231) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide.

Molecular Properties

Compound Name4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide
PubChem CID129313231
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide
SMILESCOC(C1=CC=CC(S(=O)NC2CC2)C=C1)C(N)CF
InChIInChI=1S/C14H21FN2O2S/c1-19-14(13(16)9-15)10-3-2-4-12(8-5-10)20(18)17-11-6-7-11/h2-5,8,11-14,17H,6-7,9,16H2,1H3
InChIKeyUCHSRGPQKKQFLP-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide?
The IUPAC name of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide (CID 129313231) is 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide.
What is the SMILES notation for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide?
The canonical SMILES for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide is COC(C1=CC=CC(S(=O)NC2CC2)C=C1)C(N)CF.
What is the InChIKey of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide?
The InChIKey is UCHSRGPQKKQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-19-14(13(16)9-15)10-3-2-4-12(8-5-10)20(18)17-11-6-7-11/h2-5,8,11-14,17H,6-7,9,16H2,1H3.
What are the key properties of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide?
4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide has a molecular weight of 300.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-cyclopropylcyclohepta-2,4,6-triene-1-sulfinamide is sourced from PubChem (CID 129313231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).