ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate

C21H22ClNO5S — CID 54771217

IUPACethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C(C)=O)[C@H](c1ccc(Cl)cc1)N(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-5-28-21(25)23(29(26,27)19-12-6-14(2)7-13-19)20(15(3)16(4)24)17-8-10-18(22)11-9-17/h6-13,20H,3,5H2,1-2,4H3/t20-/m1/s1
InChIKeyOMQRZKLELUOVKM-HXUWFJFHSA-N
MW435.93 g/mol
LogP4.68
Rot. Bonds7

About ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate

ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 54771217) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID54771217
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Nameethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C(C)=O)[C@H](c1ccc(Cl)cc1)N(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-5-28-21(25)23(29(26,27)19-12-6-14(2)7-13-19)20(15(3)16(4)24)17-8-10-18(22)11-9-17/h6-13,20H,3,5H2,1-2,4H3/t20-/m1/s1
InChIKeyOMQRZKLELUOVKM-HXUWFJFHSA-N
XLogP4.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate 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

methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771219
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 71366896
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 54771217) is ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate is C=C(C(C)=O)[C@H](c1ccc(Cl)cc1)N(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is OMQRZKLELUOVKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-5-28-21(25)23(29(26,27)19-12-6-14(2)7-13-19)20(15(3)16(4)24)17-8-10-18(22)11-9-17/h6-13,20H,3,5H2,1-2,4H3/t20-/m1/s1.
What are the key properties of ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate?
ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 435.93 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 54771217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).