ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide

C19H25ClN2O8S — CID 159281291

IUPACethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
SMILESCCNCc1[nH]c(C(=O)OCC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=S(=O)=O
InChIInChI=1S/C19H25ClN2O5.O3S/c1-3-21-7-15-16(17(20)18(22-15)19(26)27-4-2)12-6-5-11(8-23)13(9-24)14(12)10-25;1-4(2)3/h5-6,21-25H,3-4,7-10H2,1-2H3;
InChIKeyKYYIJALCFWTGAM-UHFFFAOYSA-N
MW476.94 g/mol
LogP1.09
Rot. Bonds9

About ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide

ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide (PubChem CID 159281291) has the molecular formula C19H25ClN2O8S and a molecular weight of 476.94 g/mol. Its IUPAC name is ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide.

Molecular Properties

Compound Nameethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
PubChem CID159281291
Molecular FormulaC19H25ClN2O8S
Molecular Weight476.94 g/mol
Exact Mass476.10
IUPAC Nameethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
SMILESCCNCc1[nH]c(C(=O)OCC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=S(=O)=O
InChIInChI=1S/C19H25ClN2O5.O3S/c1-3-21-7-15-16(17(20)18(22-15)19(26)27-4-2)12-6-5-11(8-23)13(9-24)14(12)10-25;1-4(2)3/h5-6,21-25H,3-4,7-10H2,1-2H3;
InChIKeyKYYIJALCFWTGAM-UHFFFAOYSA-N
XLogP1.09
TPSA166.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 162019898
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607906

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide?
The IUPAC name of ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide (CID 159281291) is ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide.
What is the SMILES notation for ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide?
The canonical SMILES for ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide is CCNCc1[nH]c(C(=O)OCC)c(Cl)c1-c1ccc(CO)c(CO)c1CO.O=S(=O)=O.
What is the InChIKey of ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide?
The InChIKey is KYYIJALCFWTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5.O3S/c1-3-21-7-15-16(17(20)18(22-15)19(26)27-4-2)12-6-5-11(8-23)13(9-24)14(12)10-25;1-4(2)3/h5-6,21-25H,3-4,7-10H2,1-2H3;.
What are the key properties of ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide?
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide has a molecular weight of 476.94 g/mol, XLogP of 1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide is sourced from PubChem (CID 159281291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).