2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid

C12H19N3O5S — CID 91839034

IUPAC2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NCCN(C)S(C)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-7-9(12(17)18)8(2)14-10(7)11(16)13-5-6-15(3)21(4,19)20/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyXLVMCBFPUYVOSR-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.05
Rot. Bonds6

About 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 91839034) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
PubChem CID91839034
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NCCN(C)S(C)(=O)=O)c(C)c1C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-7-9(12(17)18)8(2)14-10(7)11(16)13-5-6-15(3)21(4,19)20/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyXLVMCBFPUYVOSR-UHFFFAOYSA-N
XLogP-0.05
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
2,4-dimethyl-5-[2-(pyridin-3-ylamino)ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
CID 74245712
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
2,6-dimethyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]pyrimidine-4-carboxamide
CID 50960691
propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30597236
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 113466119
N-[2-(dimethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 54380946
4-acetyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 111429605
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
4-acetyl-3,5-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 17424328

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid (CID 91839034) is 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C(=O)NCCN(C)S(C)(=O)=O)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XLVMCBFPUYVOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-7-9(12(17)18)8(2)14-10(7)11(16)13-5-6-15(3)21(4,19)20/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 91839034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).