benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate

C18H17FN2O4S — CID 170463203

IUPACbenzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
SMILESNS(=O)(=O)c1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O4S/c19-17-12-16(26(20,23)24)10-9-15(17)8-4-5-11-21-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,21,22)(H2,20,23,24)
InChIKeyPLJGGSUKPIMJIH-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.14
Rot. Bonds5

About benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate (PubChem CID 170463203) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
PubChem CID170463203
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Namebenzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
SMILESNS(=O)(=O)c1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O4S/c19-17-12-16(26(20,23)24)10-9-15(17)8-4-5-11-21-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,21,22)(H2,20,23,24)
InChIKeyPLJGGSUKPIMJIH-UHFFFAOYSA-N
XLogP2.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-[5-hydroxy-2-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170463370
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate (CID 170463203) is benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate is NS(=O)(=O)c1ccc(C#CCCNC(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate?
The InChIKey is PLJGGSUKPIMJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c19-17-12-16(26(20,23)24)10-9-15(17)8-4-5-11-21-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,21,22)(H2,20,23,24).
What are the key properties of benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate has a molecular weight of 376.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).