N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C22H28N2O3S2 — CID 18271711

IUPACN-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O3S2/c1-18-10-11-20(16-21(18)29(26,27)24-13-6-3-7-14-24)22(25)23-12-15-28-17-19-8-4-2-5-9-19/h2,4-5,8-11,16H,3,6-7,12-15,17H2,1H3,(H,23,25)
InChIKeyICUCXJISZBWIKC-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.83
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 18271711) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID18271711
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O3S2/c1-18-10-11-20(16-21(18)29(26,27)24-13-6-3-7-14-24)22(25)23-12-15-28-17-19-8-4-2-5-9-19/h2,4-5,8-11,16H,3,6-7,12-15,17H2,1H3,(H,23,25)
InChIKeyICUCXJISZBWIKC-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.83
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-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
4-methyl-N-phenylmethoxy-3-piperidin-1-ylsulfonylbenzamide
CID 9227291
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
N-[(3-fluorophenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55577453
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968690
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 18271711) is N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)NCCSCc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ICUCXJISZBWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-18-10-11-20(16-21(18)29(26,27)24-13-6-3-7-14-24)22(25)23-12-15-28-17-19-8-4-2-5-9-19/h2,4-5,8-11,16H,3,6-7,12-15,17H2,1H3,(H,23,25).
What are the key properties of N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 432.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18271711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).