methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate

C15H25N3O4S — CID 95068807

IUPACmethyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCN1CCC[C@H]1CNS(=O)(=O)c1cc(C(=O)OC)n(C)c1C
InChIInChI=1S/C15H25N3O4S/c1-5-18-8-6-7-12(18)10-16-23(20,21)14-9-13(15(19)22-4)17(3)11(14)2/h9,12,16H,5-8,10H2,1-4H3/t12-/m0/s1
InChIKeyJXLWLQSNCJVSAS-LBPRGKRZSA-N
MW343.45 g/mol
LogP0.88
Rot. Bonds6

About methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate

methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 95068807) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
PubChem CID95068807
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Namemethyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCN1CCC[C@H]1CNS(=O)(=O)c1cc(C(=O)OC)n(C)c1C
InChIInChI=1S/C15H25N3O4S/c1-5-18-8-6-7-12(18)10-16-23(20,21)14-9-13(15(19)22-4)17(3)11(14)2/h9,12,16H,5-8,10H2,1-4H3/t12-/m0/s1
InChIKeyJXLWLQSNCJVSAS-LBPRGKRZSA-N
XLogP0.88
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
3-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-4-methoxybenzamide
CID 1262968
3-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-4-methoxybenzamide
CID 2966184
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 43109838
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95571348
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 8025540
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
methyl 1,5-dimethyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 53069074
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 60813192
4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
CID 104952984
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate (CID 95068807) is methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate is CCN1CCC[C@H]1CNS(=O)(=O)c1cc(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is JXLWLQSNCJVSAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-5-18-8-6-7-12(18)10-16-23(20,21)14-9-13(15(19)22-4)17(3)11(14)2/h9,12,16H,5-8,10H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 95068807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).