1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate

C16H16FNO4S — CID 54774351

IUPAC1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate
SMILESCc1cc(C(C)OC(=O)NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C16H16FNO4S/c1-11-10-13(8-9-15(11)17)12(2)22-16(19)18-23(20,21)14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)
InChIKeyKJSQWFLBHJRKKK-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate

1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate (PubChem CID 54774351) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate
PubChem CID54774351
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate
SMILESCc1cc(C(C)OC(=O)NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C16H16FNO4S/c1-11-10-13(8-9-15(11)17)12(2)22-16(19)18-23(20,21)14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)
InChIKeyKJSQWFLBHJRKKK-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(benzenesulfonyl)carbamate
CID 676519
N-[2,3,4,5-tetrafluoro-6-(4-fluoro-3-methylphenyl)phenyl]benzenesulfonamide
CID 23217439
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 112992360
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
N-[5-(benzenesulfonamido)-4-fluoro-2-methylphenyl]benzenesulfonamide
CID 19431161
[2-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 2813116
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
CID 116960466
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
4-fluoro-3-methyl-N-[4-(1-phenylethylamino)phenyl]benzenesulfonamide
CID 112982261
4-fluoro-N-(3-hydroxy-3-phenylpropyl)-3-methylbenzenesulfonamide
CID 71782271
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
CID 82315016

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate (CID 54774351) is 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate is Cc1cc(C(C)OC(=O)NS(=O)(=O)c2ccccc2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate?
The InChIKey is KJSQWFLBHJRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-10-13(8-9-15(11)17)12(2)22-16(19)18-23(20,21)14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19).
What are the key properties of 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate?
1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate has a molecular weight of 337.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)ethyl N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 54774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).