methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate

C17H23FN2O4S — CID 119987926

IUPACmethyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H23FN2O4S/c1-24-17(21)15-5-4-13(18)10-16(15)25(22,23)20-8-6-14(7-9-20)19-11-12-2-3-12/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3
InChIKeyXPWYDUMONVPQHH-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate

methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate (PubChem CID 119987926) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
PubChem CID119987926
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H23FN2O4S/c1-24-17(21)15-5-4-13(18)10-16(15)25(22,23)20-8-6-14(7-9-20)19-11-12-2-3-12/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3
InChIKeyXPWYDUMONVPQHH-UHFFFAOYSA-N
XLogP1.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
N-(cyclopropylmethyl)-1-[5-fluoro-2-(2-methoxyethoxy)phenyl]sulfonylpiperidin-4-amine
CID 120711444
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 103833514
1-(5-chloro-2-fluorophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 120894115
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
N-(cyclopropylmethyl)-1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-4-amine
CID 120711454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate?
The IUPAC name of methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate (CID 119987926) is methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate?
The InChIKey is XPWYDUMONVPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-24-17(21)15-5-4-13(18)10-16(15)25(22,23)20-8-6-14(7-9-20)19-11-12-2-3-12/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3.
What are the key properties of methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate?
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate has a molecular weight of 370.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate is sourced from PubChem (CID 119987926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).