methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate

C18H17BrClNO4S2 — CID 11049259

IUPACmethyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate
SMILESCOC(=O)C(Cl)C1(Sc2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrClNO4S2/c1-25-17(22)16(20)18(10-11-18)26-15-5-3-2-4-14(15)21-27(23,24)13-8-6-12(19)7-9-13/h2-9,16,21H,10-11H2,1H3
InChIKeyVMPNETGFJSBXFX-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.66
Rot. Bonds7

About methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate

methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate (PubChem CID 11049259) has the molecular formula C18H17BrClNO4S2 and a molecular weight of 490.83 g/mol. Its IUPAC name is methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate
PubChem CID11049259
Molecular FormulaC18H17BrClNO4S2
Molecular Weight490.83 g/mol
Exact Mass488.95
IUPAC Namemethyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate
SMILESCOC(=O)C(Cl)C1(Sc2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrClNO4S2/c1-25-17(22)16(20)18(10-11-18)26-15-5-3-2-4-14(15)21-27(23,24)13-8-6-12(19)7-9-13/h2-9,16,21H,10-11H2,1H3
InChIKeyVMPNETGFJSBXFX-UHFFFAOYSA-N
XLogP4.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 26968476
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]acetamide
CID 113093694
methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
CID 74227202
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
3-[(4-bromophenyl)sulfonylamino]-2-methylbenzamide
CID 39846088
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
N-(3-acetyl-2-methylphenyl)-4-bromobenzenesulfonamide
CID 91114116
4-bromo-N-(2-phenylphenyl)benzenesulfonamide
CID 19684169
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-[(2-chlorophenyl)sulfamoyl]benzoate
CID 8644902
(2R)-2-(benzenesulfonamido)-2-(4-bromophenyl)acetate
CID 6973917
2-[2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068075
2-[(4-bromophenyl)sulfonylamino]-N-phenylbenzamide
CID 2332035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate?
The IUPAC name of methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate (CID 11049259) is methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate.
What is the SMILES notation for methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate?
The canonical SMILES for methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate is COC(=O)C(Cl)C1(Sc2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate?
The InChIKey is VMPNETGFJSBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4S2/c1-25-17(22)16(20)18(10-11-18)26-15-5-3-2-4-14(15)21-27(23,24)13-8-6-12(19)7-9-13/h2-9,16,21H,10-11H2,1H3.
What are the key properties of methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate?
methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate has a molecular weight of 490.83 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(4-bromophenyl)sulfonylamino]phenyl]sulfanylcyclopropyl]-2-chloroacetate is sourced from PubChem (CID 11049259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).