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

C22H34ClN3O3S — CID 98626253

IUPAC(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H]([C@H](C)CC)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H34ClN3O3S/c1-5-16(3)15-26-21(27)20(17(4)6-2)24-22(26)10-12-25(13-11-22)30(28,29)19-9-7-8-18(23)14-19/h7-9,14,16-17,20,24H,5-6,10-13,15H2,1-4H3/t16-,17+,20+/m0/s1
InChIKeyDXRKXKWJPBLNQY-SQGPQFPESA-N
MW456.05 g/mol
LogP3.71
Rot. Bonds7

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

(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 98626253) has the molecular formula C22H34ClN3O3S and a molecular weight of 456.05 g/mol. Its IUPAC name is (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID98626253
Molecular FormulaC22H34ClN3O3S
Molecular Weight456.05 g/mol
Exact Mass455.20
IUPAC Name(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@@H]([C@H](C)CC)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H34ClN3O3S/c1-5-16(3)15-26-21(27)20(17(4)6-2)24-22(26)10-12-25(13-11-22)30(28,29)19-9-7-8-18(23)14-19/h7-9,14,16-17,20,24H,5-6,10-13,15H2,1-4H3/t16-,17+,20+/m0/s1
InChIKeyDXRKXKWJPBLNQY-SQGPQFPESA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.05
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
(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)-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
(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
(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145941
4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 106839553
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (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) is (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)CN1C(=O)[C@@H]([C@H](C)CC)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is DXRKXKWJPBLNQY-SQGPQFPESA-N. The full InChI is InChI=1S/C22H34ClN3O3S/c1-5-16(3)15-26-21(27)20(17(4)6-2)24-22(26)10-12-25(13-11-22)30(28,29)19-9-7-8-18(23)14-19/h7-9,14,16-17,20,24H,5-6,10-13,15H2,1-4H3/t16-,17+,20+/m0/s1.
What are the key properties of (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 456.05 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 98626253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).