ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate

C18H18ClF2NO4S — CID 59750703

IUPACethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
SMILESCCOC(=O)NCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF2NO4S/c1-2-26-18(23)22-10-9-17(15-11-13(20)5-8-16(15)21)27(24,25)14-6-3-12(19)4-7-14/h3-8,11,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyATXPWMHLEJQYBM-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.27
Rot. Bonds7

About ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate

ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate (PubChem CID 59750703) has the molecular formula C18H18ClF2NO4S and a molecular weight of 417.86 g/mol. Its IUPAC name is ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
PubChem CID59750703
Molecular FormulaC18H18ClF2NO4S
Molecular Weight417.86 g/mol
Exact Mass417.06
IUPAC Nameethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
SMILESCCOC(=O)NCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF2NO4S/c1-2-26-18(23)22-10-9-17(15-11-13(20)5-8-16(15)21)27(24,25)14-6-3-12(19)4-7-14/h3-8,11,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyATXPWMHLEJQYBM-UHFFFAOYSA-N
XLogP4.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The IUPAC name of ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate (CID 59750703) is ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate is CCOC(=O)NCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The InChIKey is ATXPWMHLEJQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NO4S/c1-2-26-18(23)22-10-9-17(15-11-13(20)5-8-16(15)21)27(24,25)14-6-3-12(19)4-7-14/h3-8,11,17H,2,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate has a molecular weight of 417.86 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate is sourced from PubChem (CID 59750703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).