N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide

C13H20N2O4S — CID 132969433

IUPACN-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCCc1c(C(=O)CN(C)S(C)(=O)=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C13H20N2O4S/c1-6-10-12(9(3)16)8(2)14-13(10)11(17)7-15(4)20(5,18)19/h14H,6-7H2,1-5H3
InChIKeyKIQNDZROYSLBCR-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.16
Rot. Bonds6

About N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 132969433) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID132969433
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCCc1c(C(=O)CN(C)S(C)(=O)=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C13H20N2O4S/c1-6-10-12(9(3)16)8(2)14-13(10)11(17)7-15(4)20(5,18)19/h14H,6-7H2,1-5H3
InChIKeyKIQNDZROYSLBCR-UHFFFAOYSA-N
XLogP1.16
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
CID 111750391
3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 71996972
4-acetyl-3-ethyl-N,5-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 55834945
4-acetyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 55949481
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
1-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120819242
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
CID 119203195
4-ethyl-2-methyl-5-prop-1-en-2-yl-1H-pyrrole-3-carboxylic acid
CID 143917610
1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 120659774
4-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60504904
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
CID 122159163
4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 112844893

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide (CID 132969433) is N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide is CCc1c(C(=O)CN(C)S(C)(=O)=O)[nH]c(C)c1C(C)=O.
What is the InChIKey of N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is KIQNDZROYSLBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-6-10-12(9(3)16)8(2)14-13(10)11(17)7-15(4)20(5,18)19/h14H,6-7H2,1-5H3.
What are the key properties of N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 132969433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).