methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate

C19H16FNO4S2 — CID 42888408

IUPACmethyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C19H16FNO4S2/c1-25-19(22)14-4-2-5-16(12-14)27(23,24)21-18(17-6-3-11-26-17)13-7-9-15(20)10-8-13/h2-12,18,21H,1H3
InChIKeyRWQPKNVEHBGCHP-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate

methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate (PubChem CID 42888408) has the molecular formula C19H16FNO4S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
PubChem CID42888408
Molecular FormulaC19H16FNO4S2
Molecular Weight405.47 g/mol
Exact Mass405.05
IUPAC Namemethyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C19H16FNO4S2/c1-25-19(22)14-4-2-5-16(12-14)27(23,24)21-18(17-6-3-11-26-17)13-7-9-15(20)10-8-13/h2-12,18,21H,1H3
InChIKeyRWQPKNVEHBGCHP-UHFFFAOYSA-N
XLogP3.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 9189330
methyl 3-[[(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 133228972
3-chloro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 18279348
3,4-difluoro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 17499037
methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
CID 31769683
methyl 3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]benzoate
CID 51335257
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 46566179
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43021402
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46566188

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate (CID 42888408) is methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NC(c2ccc(F)cc2)c2cccs2)c1.
What is the InChIKey of methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate?
The InChIKey is RWQPKNVEHBGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S2/c1-25-19(22)14-4-2-5-16(12-14)27(23,24)21-18(17-6-3-11-26-17)13-7-9-15(20)10-8-13/h2-12,18,21H,1H3.
What are the key properties of methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate?
methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate has a molecular weight of 405.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]sulfamoyl]benzoate is sourced from PubChem (CID 42888408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).