prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate

C15H19N3O4S — CID 91677393

IUPACprop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate
SMILESC#CCOC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-3-10-22-15(19)13-11-12(16)4-5-14(13)17-6-8-18(9-7-17)23(2,20)21/h1,4-5,11H,6-10,16H2,2H3
InChIKeyNWWNHDCKRZLWFL-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.14
Rot. Bonds4

About prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate

prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate (PubChem CID 91677393) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate
PubChem CID91677393
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Nameprop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate
SMILESC#CCOC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O4S/c1-3-10-22-15(19)13-11-12(16)4-5-14(13)17-6-8-18(9-7-17)23(2,20)21/h1,4-5,11H,6-10,16H2,2H3
InChIKeyNWWNHDCKRZLWFL-UHFFFAOYSA-N
XLogP0.14
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate
CID 91677222
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233
cyanomethyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 29201099

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate?
The IUPAC name of prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate (CID 91677393) is prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate.
What is the SMILES notation for prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate?
The canonical SMILES for prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate is C#CCOC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate?
The InChIKey is NWWNHDCKRZLWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-3-10-22-15(19)13-11-12(16)4-5-14(13)17-6-8-18(9-7-17)23(2,20)21/h1,4-5,11H,6-10,16H2,2H3.
What are the key properties of prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate?
prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate has a molecular weight of 337.40 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate is sourced from PubChem (CID 91677393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).