[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C17H18N2O6S — CID 9386120

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-11(20)13-8-15(18-9-13)17(22)25-10-16(21)12-4-6-14(7-5-12)19(2)26(3,23)24/h4-9,18H,10H2,1-3H3
InChIKeyUPQRPCIXOZJVLJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.65
Rot. Bonds7

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386120) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386120
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-11(20)13-8-15(18-9-13)17(22)25-10-16(21)12-4-6-14(7-5-12)19(2)26(3,23)24/h4-9,18H,10H2,1-3H3
InChIKeyUPQRPCIXOZJVLJ-UHFFFAOYSA-N
XLogP1.65
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386260
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511643

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386120) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is UPQRPCIXOZJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(20)13-8-15(18-9-13)17(22)25-10-16(21)12-4-6-14(7-5-12)19(2)26(3,23)24/h4-9,18H,10H2,1-3H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).