N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide

C21H24N2O3S2 — CID 91624509

IUPACN-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCn1cccc1CN(Cc1cccs1)C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N2O3S2/c1-22-13-3-5-18(22)15-23(16-19-6-4-14-27-19)21(24)12-9-17-7-10-20(11-8-17)28(2,25)26/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3
InChIKeyYMQILYGKZQJDQB-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.65
Rot. Bonds8

About N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide

N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 91624509) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID91624509
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCn1cccc1CN(Cc1cccs1)C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N2O3S2/c1-22-13-3-5-18(22)15-23(16-19-6-4-14-27-19)21(24)12-9-17-7-10-20(11-8-17)28(2,25)26/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3
InChIKeyYMQILYGKZQJDQB-UHFFFAOYSA-N
XLogP3.65
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55429790
3-(4-cyanophenyl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 31840668
3-[4-(methylsulfamoyl)phenyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 51207453
N-[2-(4-methylsulfonylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110790640
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
N-[2-(4-methylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110790622
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
3-(furan-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 52556210
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-phenylpropanamide
CID 5063733
N-methyl-2-(4-methylsulfonylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 51174659

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide (CID 91624509) is N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide is Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is YMQILYGKZQJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-22-13-3-5-18(22)15-23(16-19-6-4-14-27-19)21(24)12-9-17-7-10-20(11-8-17)28(2,25)26/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide?
N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 416.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 91624509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).