1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine

C14H19ClN2O2S — CID 106317216

IUPAC1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)N2CCC=C(C)C2)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-11-4-3-7-17(10-11)20(18,19)13-6-5-12(9-16-2)14(15)8-13/h4-6,8,16H,3,7,9-10H2,1-2H3
InChIKeyIABYQGJWVCBVKB-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.40
Rot. Bonds4

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

1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 106317216) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID106317216
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)N2CCC=C(C)C2)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-11-4-3-7-17(10-11)20(18,19)13-6-5-12(9-16-2)14(15)8-13/h4-6,8,16H,3,7,9-10H2,1-2H3
InChIKeyIABYQGJWVCBVKB-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.40
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

N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
1-[2-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107091277
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
N-[[2-chloro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 107091372
1-[2-chloro-4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107091546
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 106317216) is 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1ccc(S(=O)(=O)N2CCC=C(C)C2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is IABYQGJWVCBVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-11-4-3-7-17(10-11)20(18,19)13-6-5-12(9-16-2)14(15)8-13/h4-6,8,16H,3,7,9-10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 314.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 106317216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).