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

C21H32ClN3O4S — CID 93146211

IUPAC(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O
InChIInChI=1S/C21H32ClN3O4S/c1-4-16(2)19-20(26)25(11-6-14-29-3)21(23-19)9-12-24(13-10-21)30(27,28)18-8-5-7-17(22)15-18/h5,7-8,15-16,19,23H,4,6,9-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyJKNGSECSRMVHOO-QFBILLFUSA-N
MW458.02 g/mol
LogP2.70
Rot. Bonds8

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

(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146211) has the molecular formula C21H32ClN3O4S and a molecular weight of 458.02 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146211
Molecular FormulaC21H32ClN3O4S
Molecular Weight458.02 g/mol
Exact Mass457.18
IUPAC Name(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O
InChIInChI=1S/C21H32ClN3O4S/c1-4-16(2)19-20(26)25(11-6-14-29-3)21(23-19)9-12-24(13-10-21)30(27,28)18-8-5-7-17(22)15-18/h5,7-8,15-16,19,23H,4,6,9-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyJKNGSECSRMVHOO-QFBILLFUSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.02
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146137
(2S)-2-[(2R)-butan-2-yl]-8-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146450
(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
4-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602234
(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
4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 106839553
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003
(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478819
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119678902
3-butan-2-yl-6-cyclopropyl-1-(3-methoxypropyl)-6-methylpiperazine-2,5-dione
CID 64901198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146211) is (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O.
What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is JKNGSECSRMVHOO-QFBILLFUSA-N. The full InChI is InChI=1S/C21H32ClN3O4S/c1-4-16(2)19-20(26)25(11-6-14-29-3)21(23-19)9-12-24(13-10-21)30(27,28)18-8-5-7-17(22)15-18/h5,7-8,15-16,19,23H,4,6,9-14H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 458.02 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-(3-methoxypropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).