[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine

C13H21N3O2S — CID 114414356

IUPAC[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine
SMILESCCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CN
InChIInChI=1S/C13H21N3O2S/c1-3-15-10-13(8-12(15)9-14)19(17,18)16-6-4-11(2)5-7-16/h4,8,10H,3,5-7,9,14H2,1-2H3
InChIKeyMULWFTGUDMJKQV-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.31
Rot. Bonds4

About [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine

[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine (PubChem CID 114414356) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine
PubChem CID114414356
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine
SMILESCCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CN
InChIInChI=1S/C13H21N3O2S/c1-3-15-10-13(8-12(15)9-14)19(17,18)16-6-4-11(2)5-7-16/h4,8,10H,3,5-7,9,14H2,1-2H3
InChIKeyMULWFTGUDMJKQV-UHFFFAOYSA-N
XLogP1.31
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine?
The IUPAC name of [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine (CID 114414356) is [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine.
What is the SMILES notation for [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine?
The canonical SMILES for [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine is CCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CN.
What is the InChIKey of [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine?
The InChIKey is MULWFTGUDMJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-15-10-13(8-12(15)9-14)19(17,18)16-6-4-11(2)5-7-16/h4,8,10H,3,5-7,9,14H2,1-2H3.
What are the key properties of [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine?
[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine has a molecular weight of 283.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine is sourced from PubChem (CID 114414356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).