methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate

C20H18FN3O5S2 — CID 42484012

IUPACmethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2cscn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O5S2/c1-29-20(26)14-6-13(10-22-19(25)9-17-11-30-12-23-17)7-16(8-14)24-31(27,28)18-4-2-15(21)3-5-18/h2-8,11-12,24H,9-10H2,1H3,(H,22,25)
InChIKeyDSRKLRBHNPUGMQ-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.73
Rot. Bonds8

About methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate (PubChem CID 42484012) has the molecular formula C20H18FN3O5S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
PubChem CID42484012
Molecular FormulaC20H18FN3O5S2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2cscn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O5S2/c1-29-20(26)14-6-13(10-22-19(25)9-17-11-30-12-23-17)7-16(8-14)24-31(27,28)18-4-2-15(21)3-5-18/h2-8,11-12,24H,9-10H2,1H3,(H,22,25)
InChIKeyDSRKLRBHNPUGMQ-UHFFFAOYSA-N
XLogP2.73
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
CID 42246473
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 42431934
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
CID 42170807
methyl 4-[[3-(1,3-thiazol-4-ylmethoxy)phenyl]sulfamoyl]benzoate
CID 52838954
methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 26355225
4-fluoro-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
CID 46388447
methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
CID 118755819
2-[(4-fluorophenyl)sulfonylamino]-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191814
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 46388558
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55868918
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 155969654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate (CID 42484012) is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)Cc2cscn2)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate?
The InChIKey is DSRKLRBHNPUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S2/c1-29-20(26)14-6-13(10-22-19(25)9-17-11-30-12-23-17)7-16(8-14)24-31(27,28)18-4-2-15(21)3-5-18/h2-8,11-12,24H,9-10H2,1H3,(H,22,25).
What are the key properties of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate?
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate has a molecular weight of 463.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 42484012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).