methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate

C21H23FN2O5S — CID 26864762

IUPACmethyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H23FN2O5S/c1-14-6-7-16(21(26)29-2)12-18(14)23-20(25)15-8-9-17(22)19(13-15)30(27,28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)
InChIKeyDXDYYVQTJWXUBA-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate

methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate (PubChem CID 26864762) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
PubChem CID26864762
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Namemethyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H23FN2O5S/c1-14-6-7-16(21(26)29-2)12-18(14)23-20(25)15-8-9-17(22)19(13-15)30(27,28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)
InChIKeyDXDYYVQTJWXUBA-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26198227
4-fluoro-N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55780608
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate (CID 26864762) is methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate?
The InChIKey is DXDYYVQTJWXUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-14-6-7-16(21(26)29-2)12-18(14)23-20(25)15-8-9-17(22)19(13-15)30(27,28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate?
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate has a molecular weight of 434.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate is sourced from PubChem (CID 26864762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).