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

C21H32FN3O3S — CID 93145331

IUPAC(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H](C(C)C)NC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H32FN3O3S/c1-5-16(4)14-25-20(26)19(15(2)3)23-21(25)10-12-24(13-11-21)29(27,28)18-8-6-17(22)7-9-18/h6-9,15-16,19,23H,5,10-14H2,1-4H3/t16-,19+/m0/s1
InChIKeyAGMTVAMWIBGUPQ-QFBILLFUSA-N
MW425.57 g/mol
LogP2.81
Rot. Bonds6

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

(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145331) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145331
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H](C(C)C)NC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H32FN3O3S/c1-5-16(4)14-25-20(26)19(15(2)3)23-21(25)10-12-24(13-11-21)29(27,28)18-8-6-17(22)7-9-18/h6-9,15-16,19,23H,5,10-14H2,1-4H3/t16-,19+/m0/s1
InChIKeyAGMTVAMWIBGUPQ-QFBILLFUSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 98626253
(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
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823717
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145941
(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145915
(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478838
(2S)-2-[(2R)-butan-2-yl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146184
(2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145266
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145331) is (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)CN1C(=O)[C@@H](C(C)C)NC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is AGMTVAMWIBGUPQ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-5-16(4)14-25-20(26)19(15(2)3)23-21(25)10-12-24(13-11-21)29(27,28)18-8-6-17(22)7-9-18/h6-9,15-16,19,23H,5,10-14H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 425.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).