3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine

C19H24ClNO2S2 — CID 56509369

IUPAC3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCCSc1ccccc1Cl
InChIInChI=1S/C19H24ClNO2S2/c1-15(16-9-11-17(12-10-16)25(3,22)23)21(2)13-6-14-24-19-8-5-4-7-18(19)20/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyZMKZDCNWMNWYDX-UHFFFAOYSA-N
MW397.99 g/mol
LogP4.92
Rot. Bonds8

About 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine

3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine (PubChem CID 56509369) has the molecular formula C19H24ClNO2S2 and a molecular weight of 397.99 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
PubChem CID56509369
Molecular FormulaC19H24ClNO2S2
Molecular Weight397.99 g/mol
Exact Mass397.09
IUPAC Name3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCCSc1ccccc1Cl
InChIInChI=1S/C19H24ClNO2S2/c1-15(16-9-11-17(12-10-16)25(3,22)23)21(2)13-6-14-24-19-8-5-4-7-18(19)20/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyZMKZDCNWMNWYDX-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.99
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
CID 56805727
N-(3-chlorophenyl)-3-[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]propanamide
CID 34213478
5-(2-chlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64622059
(1R)-N-methyl-1-(4-methylsulfonylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 37302759
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980681
2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-N-(1-phenylethyl)acetamide
CID 55552669
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide
CID 55551733
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
2-(2-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 115796252
4-(2-chlorophenyl)sulfanylbutanoyl chloride
CID 82041889

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine (CID 56509369) is 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine is CC(c1ccc(S(C)(=O)=O)cc1)N(C)CCCSc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The InChIKey is ZMKZDCNWMNWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2S2/c1-15(16-9-11-17(12-10-16)25(3,22)23)21(2)13-6-14-24-19-8-5-4-7-18(19)20/h4-5,7-12,15H,6,13-14H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine has a molecular weight of 397.99 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 56509369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).