2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide

C21H26N2O3S2 — CID 9482877

IUPAC2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSc1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-17-10-11-19(28(25,26)23-13-6-3-7-14-23)16-20(17)21(24)22-12-15-27-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,22,24)
InChIKeyNNDRPFCQTIZCLQ-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.69
Rot. Bonds7

About 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide

2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 9482877) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
PubChem CID9482877
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSc1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-17-10-11-19(28(25,26)23-13-6-3-7-14-23)16-20(17)21(24)22-12-15-27-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,22,24)
InChIKeyNNDRPFCQTIZCLQ-UHFFFAOYSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.69
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

2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590879
5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
2-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26374148
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide (CID 9482877) is 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSc1ccccc1.
What is the InChIKey of 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is NNDRPFCQTIZCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-17-10-11-19(28(25,26)23-13-6-3-7-14-23)16-20(17)21(24)22-12-15-27-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,22,24).
What are the key properties of 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide?
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 418.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9482877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).