methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate

C22H27FN2O4S — CID 126541365

IUPACmethyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CC[C@H](F)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-29-22(26)19-10-8-18(9-11-19)16-25(21-6-3-2-4-7-21)30(27,28)15-5-13-24-14-12-20(23)17-24/h2-4,6-11,20H,5,12-17H2,1H3/t20-/m0/s1
InChIKeyBCSLQBNRXFRNPQ-FQEVSTJZSA-N
MW434.53 g/mol
LogP3.24
Rot. Bonds9

About methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate

methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate (PubChem CID 126541365) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
PubChem CID126541365
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Namemethyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CC[C@H](F)C2)cc1
InChIInChI=1S/C22H27FN2O4S/c1-29-22(26)19-10-8-18(9-11-19)16-25(21-6-3-2-4-7-21)30(27,28)15-5-13-24-14-12-20(23)17-24/h2-4,6-11,20H,5,12-17H2,1H3/t20-/m0/s1
InChIKeyBCSLQBNRXFRNPQ-FQEVSTJZSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate (CID 126541365) is methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CC[C@H](F)C2)cc1.
What is the InChIKey of methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate?
The InChIKey is BCSLQBNRXFRNPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-29-22(26)19-10-8-18(9-11-19)16-25(21-6-3-2-4-7-21)30(27,28)15-5-13-24-14-12-20(23)17-24/h2-4,6-11,20H,5,12-17H2,1H3/t20-/m0/s1.
What are the key properties of methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate?
methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate has a molecular weight of 434.53 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate is sourced from PubChem (CID 126541365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).