N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

C22H27ClN2O3S2 — CID 28590197

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C22H27ClN2O3S2/c1-17-9-10-19(30(27,28)25-12-5-2-6-13-25)15-20(17)22(26)24-11-14-29-16-18-7-3-4-8-21(18)23/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,24,26)
InChIKeyVIQZAUDTMOYTCL-UHFFFAOYSA-N
MW467.06 g/mol
LogP4.49
Rot. Bonds8

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 28590197) has the molecular formula C22H27ClN2O3S2 and a molecular weight of 467.06 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID28590197
Molecular FormulaC22H27ClN2O3S2
Molecular Weight467.06 g/mol
Exact Mass466.12
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C22H27ClN2O3S2/c1-17-9-10-19(30(27,28)25-12-5-2-6-13-25)15-20(17)22(26)24-11-14-29-16-18-7-3-4-8-21(18)23/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,24,26)
InChIKeyVIQZAUDTMOYTCL-UHFFFAOYSA-N
XLogP4.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.06
LogP ≤ 54.49
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

5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2279724
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
N-(2-ethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8839499
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46819861
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (CID 28590197) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1Cl.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VIQZAUDTMOYTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S2/c1-17-9-10-19(30(27,28)25-12-5-2-6-13-25)15-20(17)22(26)24-11-14-29-16-18-7-3-4-8-21(18)23/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,24,26).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 467.06 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28590197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).