[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C21H19FN2O5S2 — CID 25331178

IUPAC[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C21H19FN2O5S2/c1-31(27,28)24-17-5-2-4-15(12-17)21(26)29-13-19(25)23-20(18-6-3-11-30-18)14-7-9-16(22)10-8-14/h2-12,20,24H,13H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyXIFDAGDGHIOXFS-FQEVSTJZSA-N
MW462.52 g/mol
LogP3.32
Rot. Bonds8

About [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 25331178) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID25331178
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C21H19FN2O5S2/c1-31(27,28)24-17-5-2-4-15(12-17)21(26)29-13-19(25)23-20(18-6-3-11-30-18)14-7-9-16(22)10-8-14/h2-12,20,24H,13H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyXIFDAGDGHIOXFS-FQEVSTJZSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamidobenzoate
CID 9491556
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(methanesulfonamido)benzamide
CID 55751629
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 25331178) is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1.
What is the InChIKey of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is XIFDAGDGHIOXFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c1-31(27,28)24-17-5-2-4-15(12-17)21(26)29-13-19(25)23-20(18-6-3-11-30-18)14-7-9-16(22)10-8-14/h2-12,20,24H,13H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 462.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 25331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).