(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C18H25Cl2N3O3S — CID 93146450

IUPAC(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(C)C1=O
InChIInChI=1S/C18H25Cl2N3O3S/c1-4-12(2)16-17(24)22(3)18(21-16)8-10-23(11-9-18)27(25,26)14-7-5-6-13(19)15(14)20/h5-7,12,16,21H,4,8-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyCAXXSWXVARKAGP-WBMJQRKESA-N
MW434.39 g/mol
LogP2.95
Rot. Bonds4

About (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146450) has the molecular formula C18H25Cl2N3O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146450
Molecular FormulaC18H25Cl2N3O3S
Molecular Weight434.39 g/mol
Exact Mass433.10
IUPAC Name(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(C)C1=O
InChIInChI=1S/C18H25Cl2N3O3S/c1-4-12(2)16-17(24)22(3)18(21-16)8-10-23(11-9-18)27(25,26)14-7-5-6-13(19)15(14)20/h5-7,12,16,21H,4,8-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyCAXXSWXVARKAGP-WBMJQRKESA-N
XLogP2.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.95
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)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146211
(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
(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
1-(2,3-dichlorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103333
1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596925
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350610
(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)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 46630632
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146450) is (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(C)C1=O.
What is the InChIKey of (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is CAXXSWXVARKAGP-WBMJQRKESA-N. The full InChI is InChI=1S/C18H25Cl2N3O3S/c1-4-12(2)16-17(24)22(3)18(21-16)8-10-23(11-9-18)27(25,26)14-7-5-6-13(19)15(14)20/h5-7,12,16,21H,4,8-11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 434.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).