benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate

C18H21NO4S — CID 123620465

IUPACbenzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate
SMILESCCN(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-19(18(20)23-14-15-8-5-4-6-9-15)13-16-10-7-11-17(12-16)24(2,21)22/h4-12H,3,13-14H2,1-2H3
InChIKeyFVIGCTGVRCZOIB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.25
Rot. Bonds6

About benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate

benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate (PubChem CID 123620465) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate
PubChem CID123620465
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namebenzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate
SMILESCCN(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4S/c1-3-19(18(20)23-14-15-8-5-4-6-9-15)13-16-10-7-11-17(12-16)24(2,21)22/h4-12H,3,13-14H2,1-2H3
InChIKeyFVIGCTGVRCZOIB-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate?
The IUPAC name of benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate (CID 123620465) is benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate is CCN(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate?
The InChIKey is FVIGCTGVRCZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-19(18(20)23-14-15-8-5-4-6-9-15)13-16-10-7-11-17(12-16)24(2,21)22/h4-12H,3,13-14H2,1-2H3.
What are the key properties of benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate?
benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate is sourced from PubChem (CID 123620465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).