N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C19H25FN4O5S — CID 91206587

IUPACN-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1
InChIInChI=1S/C19H25FN4O5S/c1-13-3-4-15(20)11-17(13)30(27,28)24-9-5-19(6-10-24)12-16(23-29-19)18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyRIQCJVUUGLRGHX-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.33
Rot. Bonds6

About N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91206587) has the molecular formula C19H25FN4O5S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91206587
Molecular FormulaC19H25FN4O5S
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC NameN-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1
InChIInChI=1S/C19H25FN4O5S/c1-13-3-4-15(20)11-17(13)30(27,28)24-9-5-19(6-10-24)12-16(23-29-19)18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyRIQCJVUUGLRGHX-UHFFFAOYSA-N
XLogP0.33
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate
CID 90784927
[8-(4-Fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 90852734
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 90862718
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate
CID 90980871
[4-(3-Phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91091335
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
N-[2-(dimethylamino)ethyl]-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91197085
N-(cyclopropylmethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91208149
8-(4-fluorophenyl)sulfonyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91302575
8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91410672
(4-Cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
N-[(2,4-difluorophenyl)methyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91488859

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91206587) is N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CC(=O)NCCNC(=O)C1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1.
What is the InChIKey of N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is RIQCJVUUGLRGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5S/c1-13-3-4-15(20)11-17(13)30(27,28)24-9-5-19(6-10-24)12-16(23-29-19)18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91206587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).