ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H24Cl2N2O4S — CID 53091964

IUPACethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C23H24Cl2N2O4S/c1-4-31-23(28)22-15(2)19(16(3)26-22)14-27(13-17-8-6-5-7-9-17)32(29,30)18-10-11-20(24)21(25)12-18/h5-12,26H,4,13-14H2,1-3H3
InChIKeyLXFVCSXVRZOVIQ-UHFFFAOYSA-N
MW495.43 g/mol
LogP5.51
Rot. Bonds8

About ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091964) has the molecular formula C23H24Cl2N2O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091964
Molecular FormulaC23H24Cl2N2O4S
Molecular Weight495.43 g/mol
Exact Mass494.08
IUPAC Nameethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C23H24Cl2N2O4S/c1-4-31-23(28)22-15(2)19(16(3)26-22)14-27(13-17-8-6-5-7-9-17)32(29,30)18-10-11-20(24)21(25)12-18/h5-12,26H,4,13-14H2,1-3H3
InChIKeyLXFVCSXVRZOVIQ-UHFFFAOYSA-N
XLogP5.51
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091953
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091980
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 163198688
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091964) is ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LXFVCSXVRZOVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4S/c1-4-31-23(28)22-15(2)19(16(3)26-22)14-27(13-17-8-6-5-7-9-17)32(29,30)18-10-11-20(24)21(25)12-18/h5-12,26H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 495.43 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).