propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate

C18H27N3O6S — CID 55598475

IUPACpropan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCC1CCCN(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O6S/c1-13(2)27-18(22)11-16(15-8-4-5-9-17(15)21(23)24)19-28(25,26)20-10-6-7-14(3)12-20/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3
InChIKeyQNVQGQKQFBOAOA-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.54
Rot. Bonds8

About propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55598475) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55598475
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Namepropan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCC1CCCN(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H27N3O6S/c1-13(2)27-18(22)11-16(15-8-4-5-9-17(15)21(23)24)19-28(25,26)20-10-6-7-14(3)12-20/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3
InChIKeyQNVQGQKQFBOAOA-UHFFFAOYSA-N
XLogP2.54
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434691
propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 55440151
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872
propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
CID 46547110
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate (CID 55598475) is propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate is CC1CCCN(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is QNVQGQKQFBOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-13(2)27-18(22)11-16(15-8-4-5-9-17(15)21(23)24)19-28(25,26)20-10-6-7-14(3)12-20/h4-5,8-9,13-14,16,19H,6-7,10-12H2,1-3H3.
What are the key properties of propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 413.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55598475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).