N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine

C14H25N3O2S — CID 104969117

IUPACN-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c[nH]1
InChIInChI=1S/C14H25N3O2S/c1-4-15-9-13-8-14(10-16-13)20(18,19)17-11(2)6-5-7-12(17)3/h8,10-12,15-16H,4-7,9H2,1-3H3/t11-,12+
InChIKeyLKKBLZFOSCFLSS-TXEJJXNPSA-N
MW299.44 g/mol
LogP2.08
Rot. Bonds5

About N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine

N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine (PubChem CID 104969117) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine
PubChem CID104969117
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c[nH]1
InChIInChI=1S/C14H25N3O2S/c1-4-15-9-13-8-14(10-16-13)20(18,19)17-11(2)6-5-7-12(17)3/h8,10-12,15-16H,4-7,9H2,1-3H3/t11-,12+
InChIKeyLKKBLZFOSCFLSS-TXEJJXNPSA-N
XLogP2.08
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]propan-2-amine
CID 104969148
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-1H-pyrrol-2-yl]methyl]ethanamine
CID 115562900
N-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine
CID 104961691
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
N-(1-cyclobutylethyl)-5-(ethylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106084907
5-(ethylaminomethyl)-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-sulfonamide
CID 106052912
3-chloro-5-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 64606339
N-(2,2-dimethylcyclopentyl)-5-(ethylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106071089
N-(2,6-dichlorophenyl)-5-(ethylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106066981
5-(ethylaminomethyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106049758
5-(ethylaminomethyl)-N-(4-methylpiperazin-1-yl)-1H-pyrrole-3-sulfonamide
CID 106075562
5-(ethylaminomethyl)-N-(1-pyrrolidin-1-ylpropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 106050955

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine (CID 104969117) is N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine is CCNCc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c[nH]1.
What is the InChIKey of N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine?
The InChIKey is LKKBLZFOSCFLSS-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-15-9-13-8-14(10-16-13)20(18,19)17-11(2)6-5-7-12(17)3/h8,10-12,15-16H,4-7,9H2,1-3H3/t11-,12+.
What are the key properties of N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine?
N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 104969117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).