N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine

C13H20ClNO2S2 — CID 81160678

IUPACN-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCCS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2S2/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeySVPFNZONEMYPMJ-UHFFFAOYSA-N
MW321.90 g/mol
LogP2.97
Rot. Bonds7

About N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 81160678) has the molecular formula C13H20ClNO2S2 and a molecular weight of 321.90 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID81160678
Molecular FormulaC13H20ClNO2S2
Molecular Weight321.90 g/mol
Exact Mass321.06
IUPAC NameN-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCCS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2S2/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeySVPFNZONEMYPMJ-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81160313
N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761846
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 63835823
N-[(3-bromo-4-chlorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 83236108
N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine (CID 81160678) is N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SCCS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is SVPFNZONEMYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S2/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 321.90 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81160678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).