N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide

C20H30N2O3S2 — CID 92676402

IUPACN-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSC1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H30N2O3S2/c23-20(21-12-15-26-19-6-2-1-3-7-19)18-10-8-17(9-11-18)16-27(24,25)22-13-4-5-14-22/h8-11,19H,1-7,12-16H2,(H,21,23)
InChIKeyJHFNWLZGQOBEIK-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.41
Rot. Bonds8

About N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide

N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide (PubChem CID 92676402) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
PubChem CID92676402
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC NameN-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSC1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H30N2O3S2/c23-20(21-12-15-26-19-6-2-1-3-7-19)18-10-8-17(9-11-18)16-27(24,25)22-13-4-5-14-22/h8-11,19H,1-7,12-16H2,(H,21,23)
InChIKeyJHFNWLZGQOBEIK-UHFFFAOYSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.41
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-tert-butylsulfanylethyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 38004690
N-cyclooctyl-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99949383
N-cyclohexyl-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 53285985
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92675752
4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43910248
N-[(4-piperidin-1-ylphenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92682536
N-(2-cyclopentylsulfanylethyl)-4-phenylbenzamide
CID 100669575
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969584
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide (CID 92676402) is N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide is O=C(NCCSC1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide?
The InChIKey is JHFNWLZGQOBEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S2/c23-20(21-12-15-26-19-6-2-1-3-7-19)18-10-8-17(9-11-18)16-27(24,25)22-13-4-5-14-22/h8-11,19H,1-7,12-16H2,(H,21,23).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide?
N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide has a molecular weight of 410.61 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide is sourced from PubChem (CID 92676402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).