1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine

C12H18ClNO2S2 — CID 66143966

IUPAC1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine
SMILESCNC(CCS(C)(=O)=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-14-11(7-8-18(2,15)16)9-17-12-5-3-10(13)4-6-12/h3-6,11,14H,7-9H2,1-2H3
InChIKeyAIAYDGIKHDWRTG-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.45
Rot. Bonds7

About 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine

1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine (PubChem CID 66143966) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine
PubChem CID66143966
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine
SMILESCNC(CCS(C)(=O)=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-14-11(7-8-18(2,15)16)9-17-12-5-3-10(13)4-6-12/h3-6,11,14H,7-9H2,1-2H3
InChIKeyAIAYDGIKHDWRTG-UHFFFAOYSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66144348
1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine
CID 114475112
3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64929920
1-(4-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)-N-methylpropan-2-amine
CID 82909676
1-(4-chlorophenyl)sulfanyl-3-(3,5-difluorophenyl)-N-methylpropan-2-amine
CID 105406467
1-(4-chlorophenyl)sulfanyl-N-methyl-3-(oxan-4-yl)propan-2-amine
CID 66142608
1-(4-chlorophenyl)sulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162227
2-(4-chlorophenyl)sulfanyl-N-methyl-1-(2-methylthiophen-3-yl)ethanamine
CID 102832977
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
2-(4-chlorophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 66145138
1-(4-chlorophenyl)sulfanyl-N-ethyl-5-methylhexan-2-amine
CID 66144962
1-(2-fluorophenyl)-N-methyl-4-methylsulfonylbutan-2-amine
CID 55095130

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine (CID 66143966) is 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine is CNC(CCS(C)(=O)=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine?
The InChIKey is AIAYDGIKHDWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-14-11(7-8-18(2,15)16)9-17-12-5-3-10(13)4-6-12/h3-6,11,14H,7-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine?
1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-N-methyl-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 66143966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).