2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide

C21H22N2O2S2 — CID 71960546

IUPAC2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide
SMILESCc1ccc(C=CS(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-18-6-8-19(9-7-18)11-15-27(24,25)23(13-10-21-5-3-14-26-21)17-20-4-2-12-22-16-20/h2-9,11-12,14-16H,10,13,17H2,1H3
InChIKeyOTAZYWSJQGVYOO-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.50
Rot. Bonds8

About 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide

2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide (PubChem CID 71960546) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide
PubChem CID71960546
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide
SMILESCc1ccc(C=CS(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-18-6-8-19(9-7-18)11-15-27(24,25)23(13-10-21-5-3-14-26-21)17-20-4-2-12-22-16-20/h2-9,11-12,14-16H,10,13,17H2,1H3
InChIKeyOTAZYWSJQGVYOO-UHFFFAOYSA-N
XLogP4.50
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084971
3-chloro-2-methyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084985
2-fluoro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084948
4-bromo-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121085018
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 121084962
2,5-dichloro-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121085011
N-methyl-N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 86932688
N-[2-(2-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 110427013
N-benzyl-2-[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 6142760
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethyl)benzamide
CID 121084904
N-benzyl-2-[cyclopropylmethyl(2-phenylethenylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5161443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide?
The IUPAC name of 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide (CID 71960546) is 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide is Cc1ccc(C=CS(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide?
The InChIKey is OTAZYWSJQGVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-18-6-8-19(9-7-18)11-15-27(24,25)23(13-10-21-5-3-14-26-21)17-20-4-2-12-22-16-20/h2-9,11-12,14-16H,10,13,17H2,1H3.
What are the key properties of 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide?
2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide has a molecular weight of 398.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)ethenesulfonamide is sourced from PubChem (CID 71960546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).