N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide

C13H18N2O3S — CID 28732455

IUPACN-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESC#CCOc1ccccc1CNCCNS(C)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-10-18-13-7-5-4-6-12(13)11-14-8-9-15-19(2,16)17/h1,4-7,14-15H,8-11H2,2H3
InChIKeyLDAIQVDCJWSNNL-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.34
Rot. Bonds8

About N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 28732455) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
PubChem CID28732455
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESC#CCOc1ccccc1CNCCNS(C)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-10-18-13-7-5-4-6-12(13)11-14-8-9-15-19(2,16)17/h1,4-7,14-15H,8-11H2,2H3
InChIKeyLDAIQVDCJWSNNL-UHFFFAOYSA-N
XLogP0.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
N-[2-[(2-ethylphenyl)methylamino]ethyl]methanesulfonamide
CID 62392443
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 119122185
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
N-[2-[(2,3-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732222
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
2-cyclopentyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 60733626
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733192

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide (CID 28732455) is N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide is C#CCOc1ccccc1CNCCNS(C)(=O)=O.
What is the InChIKey of N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is LDAIQVDCJWSNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-10-18-13-7-5-4-6-12(13)11-14-8-9-15-19(2,16)17/h1,4-7,14-15H,8-11H2,2H3.
What are the key properties of N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 28732455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).