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

C29H39ClN4O3S — CID 98337738

IUPAC(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H39ClN4O3S/c1-3-22(2)27-28(35)34(25-13-17-32(18-14-25)21-23-7-5-4-6-8-23)29(31-27)15-19-33(20-16-29)38(36,37)26-11-9-24(30)10-12-26/h4-12,22,25,27,31H,3,13-21H2,1-2H3/t22-,27+/m1/s1
InChIKeyXTFCPCPLJVMIRD-AMGIVPHBSA-N
MW559.18 g/mol
LogP4.33
Rot. Bonds7

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

(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 98337738) has the molecular formula C29H39ClN4O3S and a molecular weight of 559.18 g/mol. Its IUPAC name is (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID98337738
Molecular FormulaC29H39ClN4O3S
Molecular Weight559.18 g/mol
Exact Mass558.24
IUPAC Name(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H39ClN4O3S/c1-3-22(2)27-28(35)34(25-13-17-32(18-14-25)21-23-7-5-4-6-8-23)29(31-27)15-19-33(20-16-29)38(36,37)26-11-9-24(30)10-12-26/h4-12,22,25,27,31H,3,13-21H2,1-2H3/t22-,27+/m1/s1
InChIKeyXTFCPCPLJVMIRD-AMGIVPHBSA-N
XLogP4.33
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146113
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146100
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146165
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146116
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003
(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
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (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) is (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@@H](C)[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is XTFCPCPLJVMIRD-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H39ClN4O3S/c1-3-22(2)27-28(35)34(25-13-17-32(18-14-25)21-23-7-5-4-6-8-23)29(31-27)15-19-33(20-16-29)38(36,37)26-11-9-24(30)10-12-26/h4-12,22,25,27,31H,3,13-21H2,1-2H3/t22-,27+/m1/s1.
What are the key properties of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 559.18 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 98337738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).