benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate

C17H19NO4S — CID 110784595

IUPACbenzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-23(20,21)16-10-8-14(9-11-16)12-18-17(19)22-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
InChIKeyFFAOHFVGSQKUGM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.91
Rot. Bonds6

About benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate

benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate (PubChem CID 110784595) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
PubChem CID110784595
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namebenzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-23(20,21)16-10-8-14(9-11-16)12-18-17(19)22-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
InChIKeyFFAOHFVGSQKUGM-UHFFFAOYSA-N
XLogP2.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
benzene;ethyl N-benzylcarbamate
CID 67715166
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate (CID 110784595) is benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate is CCS(=O)(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate?
The InChIKey is FFAOHFVGSQKUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-23(20,21)16-10-8-14(9-11-16)12-18-17(19)22-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19).
What are the key properties of benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate?
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate is sourced from PubChem (CID 110784595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).