[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate

C29H32N2O6S — CID 175983748

IUPAC[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate
SMILESCN(C)C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCC1(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H32N2O6S/c1-30(2)20-26-21-31(38(34,35)22-23-12-6-3-7-13-23)19-18-29(26,36-27(32)24-14-8-4-9-15-24)37-28(33)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m1/s1
InChIKeyLZKSWGRRWQBKNL-AREMUKBSSA-N
MW536.65 g/mol
LogP3.81
Rot. Bonds9

About [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate

[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate (PubChem CID 175983748) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate
PubChem CID175983748
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate
SMILESCN(C)C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCC1(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H32N2O6S/c1-30(2)20-26-21-31(38(34,35)22-23-12-6-3-7-13-23)19-18-29(26,36-27(32)24-14-8-4-9-15-24)37-28(33)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m1/s1
InChIKeyLZKSWGRRWQBKNL-AREMUKBSSA-N
XLogP3.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110159731
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
1-benzylsulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498856
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
CID 4652657

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate?
The IUPAC name of [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate (CID 175983748) is [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate.
What is the SMILES notation for [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate?
The canonical SMILES for [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate is CN(C)C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCC1(OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate?
The InChIKey is LZKSWGRRWQBKNL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-30(2)20-26-21-31(38(34,35)22-23-12-6-3-7-13-23)19-18-29(26,36-27(32)24-14-8-4-9-15-24)37-28(33)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m1/s1.
What are the key properties of [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate?
[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate has a molecular weight of 536.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate is sourced from PubChem (CID 175983748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).