methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate

C17H15BrClNO4S — CID 101421926

IUPACmethyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClNO4S/c1-11(17(21)24-2)16(12-7-9-13(19)10-8-12)20-25(22,23)15-6-4-3-5-14(15)18/h3-10,16,20H,1H2,2H3
InChIKeyAHUUENZFYNLPAP-UHFFFAOYSA-N
MW444.73 g/mol
LogP3.85
Rot. Bonds6

About methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate

methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate (PubChem CID 101421926) has the molecular formula C17H15BrClNO4S and a molecular weight of 444.73 g/mol. Its IUPAC name is methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
PubChem CID101421926
Molecular FormulaC17H15BrClNO4S
Molecular Weight444.73 g/mol
Exact Mass442.96
IUPAC Namemethyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClNO4S/c1-11(17(21)24-2)16(12-7-9-13(19)10-8-12)20-25(22,23)15-6-4-3-5-14(15)18/h3-10,16,20H,1H2,2H3
InChIKeyAHUUENZFYNLPAP-UHFFFAOYSA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 53.85
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

(2R)-2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 28881338
2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 43089617
N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
CID 102434392
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
2-bromo-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25345807
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 42913006
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]benzenesulfonamide
CID 26944075
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 72821314
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate (CID 101421926) is methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate?
The InChIKey is AHUUENZFYNLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4S/c1-11(17(21)24-2)16(12-7-9-13(19)10-8-12)20-25(22,23)15-6-4-3-5-14(15)18/h3-10,16,20H,1H2,2H3.
What are the key properties of methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate?
methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate has a molecular weight of 444.73 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 101421926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).