benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate

C18H18FNO4S — CID 170494331

IUPACbenzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccccc1S(=O)(=O)F)OCc1ccccc1
InChIInChI=1S/C18H18FNO4S/c19-25(22,23)17-12-5-4-10-16(17)11-6-7-13-20-18(21)24-14-15-8-2-1-3-9-15/h1-6,8-12H,7,13-14H2,(H,20,21)
InChIKeyUDLGVSIDTQCTBG-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.67
Rot. Bonds7

About benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate

benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate (PubChem CID 170494331) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
PubChem CID170494331
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namebenzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccccc1S(=O)(=O)F)OCc1ccccc1
InChIInChI=1S/C18H18FNO4S/c19-25(22,23)17-12-5-4-10-16(17)11-6-7-13-20-18(21)24-14-15-8-2-1-3-9-15/h1-6,8-12H,7,13-14H2,(H,20,21)
InChIKeyUDLGVSIDTQCTBG-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate (CID 170494331) is benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccccc1S(=O)(=O)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate?
The InChIKey is UDLGVSIDTQCTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-25(22,23)17-12-5-4-10-16(17)11-6-7-13-20-18(21)24-14-15-8-2-1-3-9-15/h1-6,8-12H,7,13-14H2,(H,20,21).
What are the key properties of benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).