methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate

C16H13Cl2NO4S — CID 59820149

IUPACmethyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4S/c1-23-16(20)9-6-11-4-2-3-5-15(11)19-24(21,22)12-7-8-13(17)14(18)10-12/h2-10,19H,1H3/b9-6+
InChIKeyPPFYKJHKBYOOPB-RMKNXTFCSA-N
MW386.26 g/mol
LogP3.98
Rot. Bonds5

About methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 59820149) has the molecular formula C16H13Cl2NO4S and a molecular weight of 386.26 g/mol. Its IUPAC name is methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID59820149
Molecular FormulaC16H13Cl2NO4S
Molecular Weight386.26 g/mol
Exact Mass384.99
IUPAC Namemethyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4S/c1-23-16(20)9-6-11-4-2-3-5-15(11)19-24(21,22)12-7-8-13(17)14(18)10-12/h2-10,19H,1H3/b9-6+
InChIKeyPPFYKJHKBYOOPB-RMKNXTFCSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.98
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

methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606048
3,4-dichloro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 4693261
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
3,4-dichloro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3460603
methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
CID 122514411
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
N-[2-[(4-chloro-3-methylphenyl)sulfonylamino]phenyl]acetamide
CID 113093718
3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxy-N-phenylbenzamide
CID 18626240

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate (CID 59820149) is methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is PPFYKJHKBYOOPB-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13Cl2NO4S/c1-23-16(20)9-6-11-4-2-3-5-15(11)19-24(21,22)12-7-8-13(17)14(18)10-12/h2-10,19H,1H3/b9-6+.
What are the key properties of methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 386.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 59820149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).