(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C24H30Cl2N2O3S2 — CID 92679558

IUPAC(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H30Cl2N2O3S2/c25-22-11-10-20(16-23(22)26)18-32-14-12-27-24(29)21-9-4-13-28(17-21)33(30,31)15-5-8-19-6-2-1-3-7-19/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17-18H2,(H,27,29)/t21-/m0/s1
InChIKeyRMKZMQAMTWRTOG-NRFANRHFSA-N
MW529.56 g/mol
LogP5.02
Rot. Bonds11

About (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 92679558) has the molecular formula C24H30Cl2N2O3S2 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID92679558
Molecular FormulaC24H30Cl2N2O3S2
Molecular Weight529.56 g/mol
Exact Mass528.11
IUPAC Name(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H30Cl2N2O3S2/c25-22-11-10-20(16-23(22)26)18-32-14-12-27-24(29)21-9-4-13-28(17-21)33(30,31)15-5-8-19-6-2-1-3-7-19/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17-18H2,(H,27,29)/t21-/m0/s1
InChIKeyRMKZMQAMTWRTOG-NRFANRHFSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3S)-N-(3-morpholin-4-ylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92677076
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28567196
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 92679558) is (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is RMKZMQAMTWRTOG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3S2/c25-22-11-10-20(16-23(22)26)18-32-14-12-27-24(29)21-9-4-13-28(17-21)33(30,31)15-5-8-19-6-2-1-3-7-19/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17-18H2,(H,27,29)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92679558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).