3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine

C15H20N2O3S — CID 64598667

IUPAC3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
SMILESCOCC1CCN(S(=O)(=O)c2ccc(C#CCN)cc2)C1
InChIInChI=1S/C15H20N2O3S/c1-20-12-14-8-10-17(11-14)21(18,19)15-6-4-13(5-7-15)3-2-9-16/h4-7,14H,8-12,16H2,1H3
InChIKeyBOYRFOVCPJKVNM-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.65
Rot. Bonds4

About 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine

3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine (PubChem CID 64598667) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
PubChem CID64598667
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
SMILESCOCC1CCN(S(=O)(=O)c2ccc(C#CCN)cc2)C1
InChIInChI=1S/C15H20N2O3S/c1-20-12-14-8-10-17(11-14)21(18,19)15-6-4-13(5-7-15)3-2-9-16/h4-7,14H,8-12,16H2,1H3
InChIKeyBOYRFOVCPJKVNM-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60846371
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844774
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanol
CID 106589877
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine (CID 64598667) is 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine is COCC1CCN(S(=O)(=O)c2ccc(C#CCN)cc2)C1.
What is the InChIKey of 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine?
The InChIKey is BOYRFOVCPJKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-12-14-8-10-17(11-14)21(18,19)15-6-4-13(5-7-15)3-2-9-16/h4-7,14H,8-12,16H2,1H3.
What are the key properties of 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine?
3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine has a molecular weight of 308.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 64598667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).