methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate

C21H23FN2O5S — CID 37028211

IUPACmethyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-29-21(26)16-6-4-15(5-7-16)10-11-23-20(25)17-8-9-18(22)19(14-17)30(27,28)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,23,25)
InChIKeyIOONIIDZRJZFTQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.37
Rot. Bonds7

About methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate

methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate (PubChem CID 37028211) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
PubChem CID37028211
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Namemethyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-29-21(26)16-6-4-15(5-7-16)10-11-23-20(25)17-8-9-18(22)19(14-17)30(27,28)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,23,25)
InChIKeyIOONIIDZRJZFTQ-UHFFFAOYSA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 30757530
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
N-[2-(4-chlorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 2161742
4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596849
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55908423

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate (CID 37028211) is methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate?
The InChIKey is IOONIIDZRJZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-29-21(26)16-6-4-15(5-7-16)10-11-23-20(25)17-8-9-18(22)19(14-17)30(27,28)24-12-2-3-13-24/h4-9,14H,2-3,10-13H2,1H3,(H,23,25).
What are the key properties of methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate?
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate has a molecular weight of 434.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate is sourced from PubChem (CID 37028211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).