benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate

C21H16ClF2NO4S — CID 59750725

IUPACbenzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate
SMILESO=C(NC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C21H16ClF2NO4S/c22-15-6-9-17(10-7-15)30(27,28)20(18-12-16(23)8-11-19(18)24)25-21(26)29-13-14-4-2-1-3-5-14/h1-12,20H,13H2,(H,25,26)
InChIKeyYELJSSSGTMIDMS-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.02
Rot. Bonds6

About benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate

benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate (PubChem CID 59750725) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate
PubChem CID59750725
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Namebenzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate
SMILESO=C(NC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C21H16ClF2NO4S/c22-15-6-9-17(10-7-15)30(27,28)20(18-12-16(23)8-11-19(18)24)25-21(26)29-13-14-4-2-1-3-5-14/h1-12,20H,13H2,(H,25,26)
InChIKeyYELJSSSGTMIDMS-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate (CID 59750725) is benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate is O=C(NC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate?
The InChIKey is YELJSSSGTMIDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c22-15-6-9-17(10-7-15)30(27,28)20(18-12-16(23)8-11-19(18)24)25-21(26)29-13-14-4-2-1-3-5-14/h1-12,20H,13H2,(H,25,26).
What are the key properties of benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate?
benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate has a molecular weight of 451.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 59750725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).