ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate

C21H30N2O6S — CID 11826277

IUPACethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate
SMILESCCOC(=O)C(NCc1cccn1S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C21H30N2O6S/c1-5-27-20(24)19(21(28-6-2)29-7-3)22-15-17-9-8-14-23(17)30(25,26)18-12-10-16(4)11-13-18/h8-14,19,21-22H,5-7,15H2,1-4H3
InChIKeyGVTJNKGRSYVGEI-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.45
Rot. Bonds12

About ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate

ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate (PubChem CID 11826277) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate
PubChem CID11826277
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Nameethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate
SMILESCCOC(=O)C(NCc1cccn1S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C21H30N2O6S/c1-5-27-20(24)19(21(28-6-2)29-7-3)22-15-17-9-8-14-23(17)30(25,26)18-12-10-16(4)11-13-18/h8-14,19,21-22H,5-7,15H2,1-4H3
InChIKeyGVTJNKGRSYVGEI-UHFFFAOYSA-N
XLogP2.45
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
(1R)-N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 25265048
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
CID 135011374

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate?
The IUPAC name of ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate (CID 11826277) is ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate.
What is the SMILES notation for ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate?
The canonical SMILES for ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate is CCOC(=O)C(NCc1cccn1S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC.
What is the InChIKey of ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate?
The InChIKey is GVTJNKGRSYVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-5-27-20(24)19(21(28-6-2)29-7-3)22-15-17-9-8-14-23(17)30(25,26)18-12-10-16(4)11-13-18/h8-14,19,21-22H,5-7,15H2,1-4H3.
What are the key properties of ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate?
ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate has a molecular weight of 438.55 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate is sourced from PubChem (CID 11826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).