(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

C28H39N3O5S — CID 93146184

IUPAC(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
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C28H39N3O5S/c1-6-21(3)26-27(32)31(16-13-22-9-12-24(35-4)25(19-22)36-5)28(29-26)14-17-30(18-15-28)37(33,34)23-10-7-20(2)8-11-23/h7-12,19,21,26,29H,6,13-18H2,1-5H3/t21-,26+/m1/s1
InChIKeyOZIZHBFETHUYAY-RLWLMLJZSA-N
MW529.70 g/mol
LogP3.58
Rot. Bonds9

About (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

(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 (PubChem CID 93146184) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93146184
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name(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
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C28H39N3O5S/c1-6-21(3)26-27(32)31(16-13-22-9-12-24(35-4)25(19-22)36-5)28(29-26)14-17-30(18-15-28)37(33,34)23-10-7-20(2)8-11-23/h7-12,19,21,26,29H,6,13-18H2,1-5H3/t21-,26+/m1/s1
InChIKeyOZIZHBFETHUYAY-RLWLMLJZSA-N
XLogP3.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823970
(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146211
8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823717
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507
8-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16826034
(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146450
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
(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
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18813228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of (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?
The InChIKey is OZIZHBFETHUYAY-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-6-21(3)26-27(32)31(16-13-22-9-12-24(35-4)25(19-22)36-5)28(29-26)14-17-30(18-15-28)37(33,34)23-10-7-20(2)8-11-23/h7-12,19,21,26,29H,6,13-18H2,1-5H3/t21-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.70 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).