(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C18H22FN3O5S — CID 97491401

IUPAC(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C18H22FN3O5S/c19-13-3-5-15(6-4-13)28(24,25)22-8-7-18(12-22)10-16(21-27-18)17(23)20-11-14-2-1-9-26-14/h3-6,14H,1-2,7-12H2,(H,20,23)/t14-,18-/m0/s1
InChIKeySOYLMNZQRWLNTC-KSSFIOAISA-N
MW411.46 g/mol
LogP1.03
Rot. Bonds5

About (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491401) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97491401
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C18H22FN3O5S/c19-13-3-5-15(6-4-13)28(24,25)22-8-7-18(12-22)10-16(21-27-18)17(23)20-11-14-2-1-9-26-14/h3-6,14H,1-2,7-12H2,(H,20,23)/t14-,18-/m0/s1
InChIKeySOYLMNZQRWLNTC-KSSFIOAISA-N
XLogP1.03
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491401) is (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is O=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is SOYLMNZQRWLNTC-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22FN3O5S/c19-13-3-5-15(6-4-13)28(24,25)22-8-7-18(12-22)10-16(21-27-18)17(23)20-11-14-2-1-9-26-14/h3-6,14H,1-2,7-12H2,(H,20,23)/t14-,18-/m0/s1.
What are the key properties of (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).