[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine

C15H22N2O3S — CID 114414420

IUPAC[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1CN
InChIInChI=1S/C15H22N2O3S/c1-3-20-15-5-4-14(10-13(15)11-16)21(18,19)17-8-6-12(2)7-9-17/h4-6,10H,3,7-9,11,16H2,1-2H3
InChIKeyAKPCJYWWWQUVNI-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.88
Rot. Bonds5

About [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine

[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine (PubChem CID 114414420) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
PubChem CID114414420
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1CN
InChIInChI=1S/C15H22N2O3S/c1-3-20-15-5-4-14(10-13(15)11-16)21(18,19)17-8-6-12(2)7-9-17/h4-6,10H,3,7-9,11,16H2,1-2H3
InChIKeyAKPCJYWWWQUVNI-UHFFFAOYSA-N
XLogP1.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.88
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
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972110

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The IUPAC name of [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine (CID 114414420) is [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine.
What is the SMILES notation for [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The canonical SMILES for [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine is CCOc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1CN.
What is the InChIKey of [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
The InChIKey is AKPCJYWWWQUVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-15-5-4-14(10-13(15)11-16)21(18,19)17-8-6-12(2)7-9-17/h4-6,10H,3,7-9,11,16H2,1-2H3.
What are the key properties of [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine?
[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine has a molecular weight of 310.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine is sourced from PubChem (CID 114414420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).