benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate

C20H23NO4S — CID 169472440

IUPACbenzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
SMILESCC(C)S(=O)(=O)c1cccc(C=CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO4S/c1-16(2)26(23,24)19-12-6-10-17(14-19)11-7-13-21-20(22)25-15-18-8-4-3-5-9-18/h3-12,14,16H,13,15H2,1-2H3,(H,21,22)
InChIKeyDGXOURHJTAEHHL-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.81
Rot. Bonds7

About benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate

benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate (PubChem CID 169472440) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
PubChem CID169472440
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebenzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
SMILESCC(C)S(=O)(=O)c1cccc(C=CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO4S/c1-16(2)26(23,24)19-12-6-10-17(14-19)11-7-13-21-20(22)25-15-18-8-4-3-5-9-18/h3-12,14,16H,13,15H2,1-2H3,(H,21,22)
InChIKeyDGXOURHJTAEHHL-UHFFFAOYSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
CID 169472409
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
CID 169472113
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[(E)-4-methylpent-2-enyl]carbamate
CID 101141874
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
CID 169471613
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate (CID 169472440) is benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate is CC(C)S(=O)(=O)c1cccc(C=CCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate?
The InChIKey is DGXOURHJTAEHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16(2)26(23,24)19-12-6-10-17(14-19)11-7-13-21-20(22)25-15-18-8-4-3-5-9-18/h3-12,14,16H,13,15H2,1-2H3,(H,21,22).
What are the key properties of benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate has a molecular weight of 373.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).