4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C18H23FN2O4S2 — CID 91909783

IUPAC4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)N1CC1CC1
InChIInChI=1S/C18H23FN2O4S2/c19-16-4-2-1-3-15(16)13-27(24,25)20-9-7-18(8-10-20)21(11-14-5-6-14)17(22)12-26(18)23/h1-4,14H,5-13H2
InChIKeyTYCDWMDFEXFHDI-UHFFFAOYSA-N
MW414.52 g/mol
LogP1.45
Rot. Bonds5

About 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91909783) has the molecular formula C18H23FN2O4S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91909783
Molecular FormulaC18H23FN2O4S2
Molecular Weight414.52 g/mol
Exact Mass414.11
IUPAC Name4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)N1CC1CC1
InChIInChI=1S/C18H23FN2O4S2/c19-16-4-2-1-3-15(16)13-27(24,25)20-9-7-18(8-10-20)21(11-14-5-6-14)17(22)12-26(18)23/h1-4,14H,5-13H2
InChIKeyTYCDWMDFEXFHDI-UHFFFAOYSA-N
XLogP1.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(3-Fluorophenyl)acetyl]-4-methyl-1-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920522
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036
1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-(4-fluorophenyl)pyrrolidine
CID 70716828
4-(cyclopropylmethyl)-N-(4-fluorobenzyl)-1,3-dioxo-1lambda-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 91909777
8-(Cyclopentylcarbonyl)-4-(3-fluorobenzyl)-1lambda-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91909792
8-[(4-Fluorophenyl)sulfonyl]-4-methyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91920529
4-(Cyclopropylmethyl)-8-(phenylsulfonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91909779
8-(Benzylsulfonyl)-4-(cyclopropylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one 1-oxide
CID 91909781
4-Benzyl-8-(3-cyclopenten-1-ylcarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one 1,1-dioxide
CID 124078473
{1-[(4-Fluorobenzyl)sulfonyl]piperidin-4-yl}(pyrrolidin-1-yl)methanone
CID 17745790
2-(1,1-dioxidotetrahydro-3-thienyl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide
CID 45177259
N-cyclopropyl-N-[[(2R)-1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methyl]acetamide
CID 164629373

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91909783) is 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is O=C1CS(=O)C2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is TYCDWMDFEXFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4S2/c19-16-4-2-1-3-15(16)13-27(24,25)20-9-7-18(8-10-20)21(11-14-5-6-14)17(22)12-26(18)23/h1-4,14H,5-13H2.
What are the key properties of 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 414.52 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-8-[(2-fluorophenyl)methylsulfonyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91909783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).