3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide

C14H21N3O3S — CID 103534148

IUPAC3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN2CCC(OC)C2)c1
InChIInChI=1S/C14H21N3O3S/c1-20-12-5-6-17(10-12)7-8-21(18,19)13-4-2-3-11(9-13)14(15)16/h2-4,9,12H,5-8,10H2,1H3,(H3,15,16)
InChIKeyZUTJGQZRSVBQGD-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.47
Rot. Bonds6

About 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide

3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide (PubChem CID 103534148) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
PubChem CID103534148
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN2CCC(OC)C2)c1
InChIInChI=1S/C14H21N3O3S/c1-20-12-5-6-17(10-12)7-8-21(18,19)13-4-2-3-11(9-13)14(15)16/h2-4,9,12H,5-8,10H2,1H3,(H3,15,16)
InChIKeyZUTJGQZRSVBQGD-UHFFFAOYSA-N
XLogP0.47
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
CID 103540436
4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 115985986
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552237
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 102957915
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321
N-[(3S)-1-[2-(3-methoxyphenyl)sulfonylethyl]piperidin-3-yl]acetamide
CID 95282014

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide (CID 103534148) is 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(S(=O)(=O)CCN2CCC(OC)C2)c1.
What is the InChIKey of 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide?
The InChIKey is ZUTJGQZRSVBQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-20-12-5-6-17(10-12)7-8-21(18,19)13-4-2-3-11(9-13)14(15)16/h2-4,9,12H,5-8,10H2,1H3,(H3,15,16).
What are the key properties of 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide?
3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide has a molecular weight of 311.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 103534148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).