[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate

C23H23NO4S — CID 101158790

IUPAC[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H23NO4S/c1-3-6-23(25)28-22(20-12-11-18-7-4-5-8-19(18)15-20)16-24-29(26,27)21-13-9-17(2)10-14-21/h3-15,22,24H,16H2,1-2H3/b6-3+
InChIKeyLXKOXIGSHAVVJU-ZZXKWVIFSA-N
MW409.51 g/mol
LogP4.29
Rot. Bonds7

About [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate

[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate (PubChem CID 101158790) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate
PubChem CID101158790
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H23NO4S/c1-3-6-23(25)28-22(20-12-11-18-7-4-5-8-19(18)15-20)16-24-29(26,27)21-13-9-17(2)10-14-21/h3-15,22,24H,16H2,1-2H3/b6-3+
InChIKeyLXKOXIGSHAVVJU-ZZXKWVIFSA-N
XLogP4.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl]-1-phenylethanimine oxide
CID 146166486
N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]naphthalene-2-sulfonamide
CID 90623489
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
N-(2-hydroxypropyl)naphthalene-2-sulfonamide
CID 43394412
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 90598840
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate?
The IUPAC name of [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate (CID 101158790) is [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate is C/C=C/C(=O)OC(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate?
The InChIKey is LXKOXIGSHAVVJU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-6-23(25)28-22(20-12-11-18-7-4-5-8-19(18)15-20)16-24-29(26,27)21-13-9-17(2)10-14-21/h3-15,22,24H,16H2,1-2H3/b6-3+.
What are the key properties of [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate?
[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate has a molecular weight of 409.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl] (E)-but-2-enoate is sourced from PubChem (CID 101158790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).