methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide

C34H37BrF2N2O8S2 — CID 162161776

IUPACmethyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(c2ccc(C)cc2)S(C)(=O)=O)c(F)c1.Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C17H18FNO4S.C9H8BrFO2.C8H11NO2S/c1-12-4-8-15(9-5-12)19(24(3,21)22)11-14-7-6-13(10-16(14)18)17(20)23-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-7-3-5-8(6-4-7)9-12(2,10)11/h4-10H,11H2,1-3H3;2-4H,5H2,1H3;3-6,9H,1-2H3
InChIKeyZMOSBFZYLGOETG-UHFFFAOYSA-N
MW783.71 g/mol
LogP6.76
Rot. Bonds9

About methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide

methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide (PubChem CID 162161776) has the molecular formula C34H37BrF2N2O8S2 and a molecular weight of 783.71 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
PubChem CID162161776
Molecular FormulaC34H37BrF2N2O8S2
Molecular Weight783.71 g/mol
Exact Mass782.11
IUPAC Namemethyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(c2ccc(C)cc2)S(C)(=O)=O)c(F)c1.Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C17H18FNO4S.C9H8BrFO2.C8H11NO2S/c1-12-4-8-15(9-5-12)19(24(3,21)22)11-14-7-6-13(10-16(14)18)17(20)23-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-7-3-5-8(6-4-7)9-12(2,10)11/h4-10H,11H2,1-3H3;2-4H,5H2,1H3;3-6,9H,1-2H3
InChIKeyZMOSBFZYLGOETG-UHFFFAOYSA-N
XLogP6.76
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 145239090
CID 145239090
methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
CID 56578849
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 159418025
2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
CID 126507277
CID 145238312
CID 145238312
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide
CID 158638053
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
CID 150134093
methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 161227592
N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 162000401
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide (CID 162161776) is methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide is COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(c2ccc(C)cc2)S(C)(=O)=O)c(F)c1.Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide?
The InChIKey is ZMOSBFZYLGOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S.C9H8BrFO2.C8H11NO2S/c1-12-4-8-15(9-5-12)19(24(3,21)22)11-14-7-6-13(10-16(14)18)17(20)23-2;1-13-9(12)6-2-3-7(5-10)8(11)4-6;1-7-3-5-8(6-4-7)9-12(2,10)11/h4-10H,11H2,1-3H3;2-4H,5H2,1H3;3-6,9H,1-2H3.
What are the key properties of methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide?
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide has a molecular weight of 783.71 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 162161776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).