2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

C23H30N2O4S2 — CID 28590998

IUPAC2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18-6-8-19(9-7-18)17-30-15-12-24-23(26)21-16-20(10-11-22(21)29-2)31(27,28)25-13-4-3-5-14-25/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,24,26)
InChIKeyRLJAAZHYHGKASC-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.84
Rot. Bonds9

About 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 28590998) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID28590998
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18-6-8-19(9-7-18)17-30-15-12-24-23(26)21-16-20(10-11-22(21)29-2)31(27,28)25-13-4-3-5-14-25/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,24,26)
InChIKeyRLJAAZHYHGKASC-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.84
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

5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590879
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 28591075
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119430958
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 28590998) is 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccc(C)cc1.
What is the InChIKey of 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is RLJAAZHYHGKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-18-6-8-19(9-7-18)17-30-15-12-24-23(26)21-16-20(10-11-22(21)29-2)31(27,28)25-13-4-3-5-14-25/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,24,26).
What are the key properties of 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 462.64 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28590998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).