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

C14H23N3O2S — CID 114414207

IUPAC1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CNC
InChIInChI=1S/C14H23N3O2S/c1-4-16-11-14(9-13(16)10-15-3)20(18,19)17-7-5-12(2)6-8-17/h5,9,11,15H,4,6-8,10H2,1-3H3
InChIKeyBJAVINWKGUOCIG-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.57
Rot. Bonds5

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

1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine (PubChem CID 114414207) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine
PubChem CID114414207
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CNC
InChIInChI=1S/C14H23N3O2S/c1-4-16-11-14(9-13(16)10-15-3)20(18,19)17-7-5-12(2)6-8-17/h5,9,11,15H,4,6-8,10H2,1-3H3
InChIKeyBJAVINWKGUOCIG-UHFFFAOYSA-N
XLogP1.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]methanamine
CID 114414356
1-ethyl-5-(methylaminomethyl)-N-piperidin-1-ylpyrrole-3-sulfonamide
CID 106075400
1-ethyl-5-(methylaminomethyl)-N-(1-methylcyclopropyl)pyrrole-3-sulfonamide
CID 113486202
1-ethyl-5-(methylaminomethyl)-N-(2-methylbutan-2-yl)pyrrole-3-sulfonamide
CID 106031575
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 114414393
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
[1-ethyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylpyrrol-2-yl]methanol
CID 103504140
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-ethyl-5-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrole-3-sulfonamide
CID 106072874
1-ethyl-N-(1-methoxy-2-methylpropan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080742
N-[1-(dimethylamino)propan-2-yl]-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106074488

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine (CID 114414207) is 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine is CCn1cc(S(=O)(=O)N2CC=C(C)CC2)cc1CNC.
What is the InChIKey of 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is BJAVINWKGUOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-16-11-14(9-13(16)10-15-3)20(18,19)17-7-5-12(2)6-8-17/h5,9,11,15H,4,6-8,10H2,1-3H3.
What are the key properties of 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine?
1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 297.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114414207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).