(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one

C25H32ClN3O3S — CID 93146003

IUPAC(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H32ClN3O3S/c1-3-19(2)18-29-24(30)23(17-20-7-5-4-6-8-20)27-25(29)13-15-28(16-14-25)33(31,32)22-11-9-21(26)10-12-22/h4-12,19,23,27H,3,13-18H2,1-2H3/t19-,23+/m0/s1
InChIKeyHYNQCYBMJFPYKX-WMZHIEFXSA-N
MW490.07 g/mol
LogP3.91
Rot. Bonds7

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

(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146003) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146003
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H32ClN3O3S/c1-3-19(2)18-29-24(30)23(17-20-7-5-4-6-8-20)27-25(29)13-15-28(16-14-25)33(31,32)22-11-9-21(26)10-12-22/h4-12,19,23,27H,3,13-18H2,1-2H3/t19-,23+/m0/s1
InChIKeyHYNQCYBMJFPYKX-WMZHIEFXSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
(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)-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-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 98337738
2,4-dibenzyl-8-thiophen-2-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11591125
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
2-(2-benzyl-8-benzylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl)acetic acid
CID 68889046
(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478838
(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145941
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146003) is (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)CN1C(=O)[C@@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is HYNQCYBMJFPYKX-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-3-19(2)18-29-24(30)23(17-20-7-5-4-6-8-20)27-25(29)13-15-28(16-14-25)33(31,32)22-11-9-21(26)10-12-22/h4-12,19,23,27H,3,13-18H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 490.07 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).