N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

C20H30N2O3S2 — CID 100750646

IUPACN-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)NCCSC3CCCC3)c2)CC1
InChIInChI=1S/C20H30N2O3S2/c1-16-9-12-22(13-10-16)27(24,25)19-8-4-5-17(15-19)20(23)21-11-14-26-18-6-2-3-7-18/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,21,23)
InChIKeyYTJDKSFGXRBFRK-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.51
Rot. Bonds7

About N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 100750646) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID100750646
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC NameN-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)NCCSC3CCCC3)c2)CC1
InChIInChI=1S/C20H30N2O3S2/c1-16-9-12-22(13-10-16)27(24,25)19-8-4-5-17(15-19)20(23)21-11-14-26-18-6-2-3-7-18/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,21,23)
InChIKeyYTJDKSFGXRBFRK-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.51
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

3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-(2-cyclopentylsulfanylethyl)-3-(dimethylsulfamoyl)benzamide
CID 94101566
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675
2-chloro-N-(2-cyclopentylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 32542151
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 7260135
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94141666
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N'-(4-bromobenzoyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 2953885
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 53285618
N-ethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzamide
CID 3241862

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 100750646) is N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCSC3CCCC3)c2)CC1.
What is the InChIKey of N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is YTJDKSFGXRBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S2/c1-16-9-12-22(13-10-16)27(24,25)19-8-4-5-17(15-19)20(23)21-11-14-26-18-6-2-3-7-18/h4-5,8,15-16,18H,2-3,6-7,9-14H2,1H3,(H,21,23).
What are the key properties of N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 410.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 100750646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).