1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine

C13H17ClN2O2S — CID 114414018

IUPAC1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC=CCC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-15-10-11-9-12(5-6-13(11)14)19(17,18)16-7-3-2-4-8-16/h2-3,5-6,9,15H,4,7-8,10H2,1H3
InChIKeySMTYXIATVUKXEY-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine

1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine (PubChem CID 114414018) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
PubChem CID114414018
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC=CCC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-15-10-11-9-12(5-6-13(11)14)19(17,18)16-7-3-2-4-8-16/h2-3,5-6,9,15H,4,7-8,10H2,1H3
InChIKeySMTYXIATVUKXEY-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317216
1-(3-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 141178417
1-[2-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107091277
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422446
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine
CID 59648243
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine (CID 114414018) is 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CC=CCC2)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine?
The InChIKey is SMTYXIATVUKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-15-10-11-9-12(5-6-13(11)14)19(17,18)16-7-3-2-4-8-16/h2-3,5-6,9,15H,4,7-8,10H2,1H3.
What are the key properties of 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine?
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine has a molecular weight of 300.81 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114414018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).