acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide

C11H19N3O4S — CID 175779220

IUPACacetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide
SMILESCC(=O)O.CNS(=O)(=O)Cc1cc(C)ncc1CN
InChIInChI=1S/C9H15N3O2S.C2H4O2/c1-7-3-8(6-15(13,14)11-2)9(4-10)5-12-7;1-2(3)4/h3,5,11H,4,6,10H2,1-2H3;1H3,(H,3,4)
InChIKeyVBXFLOOQRIDLKY-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.01
Rot. Bonds4

About acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide

acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 175779220) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Nameacetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide
PubChem CID175779220
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Nameacetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide
SMILESCC(=O)O.CNS(=O)(=O)Cc1cc(C)ncc1CN
InChIInChI=1S/C9H15N3O2S.C2H4O2/c1-7-3-8(6-15(13,14)11-2)9(4-10)5-12-7;1-2(3)4/h3,5,11H,4,6,10H2,1-2H3;1H3,(H,3,4)
InChIKeyVBXFLOOQRIDLKY-UHFFFAOYSA-N
XLogP-0.01
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide (CID 175779220) is acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide is CC(=O)O.CNS(=O)(=O)Cc1cc(C)ncc1CN.
What is the InChIKey of acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is VBXFLOOQRIDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S.C2H4O2/c1-7-3-8(6-15(13,14)11-2)9(4-10)5-12-7;1-2(3)4/h3,5,11H,4,6,10H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide?
acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 289.36 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[5-(aminomethyl)-2-methyl-4-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 175779220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).