methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate

C18H27N3O5S — CID 120584747

IUPACmethyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)cc1C
InChIInChI=1S/C18H27N3O5S/c1-13-11-15(6-7-16(13)18(23)26-2)27(24,25)21-10-4-3-5-14(21)12-20-17(22)8-9-19/h6-7,11,14H,3-5,8-10,12,19H2,1-2H3,(H,20,22)
InChIKeyNFFUJCVJKHBUGD-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.79
Rot. Bonds7

About methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate

methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate (PubChem CID 120584747) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
PubChem CID120584747
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)cc1C
InChIInChI=1S/C18H27N3O5S/c1-13-11-15(6-7-16(13)18(23)26-2)27(24,25)21-10-4-3-5-14(21)12-20-17(22)8-9-19/h6-7,11,14H,3-5,8-10,12,19H2,1-2H3,(H,20,22)
InChIKeyNFFUJCVJKHBUGD-UHFFFAOYSA-N
XLogP0.79
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate with MolForge

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Related Compounds

3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584617
3-amino-N-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584641
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-[4-(2-methoxyethyl)phenyl]sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584602
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
3-amino-N-[[1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120713493
methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 120584596
3-amino-N-[[1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584439
3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584481

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate?
The IUPAC name of methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate (CID 120584747) is methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate?
The canonical SMILES for methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)cc1C.
What is the InChIKey of methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate?
The InChIKey is NFFUJCVJKHBUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-13-11-15(6-7-16(13)18(23)26-2)27(24,25)21-10-4-3-5-14(21)12-20-17(22)8-9-19/h6-7,11,14H,3-5,8-10,12,19H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate?
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate has a molecular weight of 397.50 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate is sourced from PubChem (CID 120584747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).