(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

C24H28FN3O5S — CID 93145418

IUPAC(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)[C@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H28FN3O5S/c1-16(2)22-23(29)28(14-17-3-8-20-21(13-17)33-15-32-20)24(26-22)9-11-27(12-10-24)34(30,31)19-6-4-18(25)5-7-19/h3-8,13,16,22,26H,9-12,14-15H2,1-2H3/t22-/m1/s1
InChIKeyQSNNLXWLHKJVCA-JOCHJYFZSA-N
MW489.57 g/mol
LogP2.69
Rot. Bonds5

About (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145418) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145418
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)[C@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C24H28FN3O5S/c1-16(2)22-23(29)28(14-17-3-8-20-21(13-17)33-15-32-20)24(26-22)9-11-27(12-10-24)34(30,31)19-6-4-18(25)5-7-19/h3-8,13,16,22,26H,9-12,14-15H2,1-2H3/t22-/m1/s1
InChIKeyQSNNLXWLHKJVCA-JOCHJYFZSA-N
XLogP2.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145356
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823717
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940
8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823704
(2S)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145268
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 83273209
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145418) is (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)[C@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is QSNNLXWLHKJVCA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-16(2)22-23(29)28(14-17-3-8-20-21(13-17)33-15-32-20)24(26-22)9-11-27(12-10-24)34(30,31)19-6-4-18(25)5-7-19/h3-8,13,16,22,26H,9-12,14-15H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 489.57 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).