N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine

C16H18ClNO2S — CID 43489004

IUPACN-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18ClNO2S/c1-3-18-16(12-4-8-14(17)9-5-12)13-6-10-15(11-7-13)21(2,19)20/h4-11,16,18H,3H2,1-2H3
InChIKeyHPLXRTNFEXQZQU-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.44
Rot. Bonds5

About N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine

N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine (PubChem CID 43489004) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
PubChem CID43489004
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC NameN-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18ClNO2S/c1-3-18-16(12-4-8-14(17)9-5-12)13-6-10-15(11-7-13)21(2,19)20/h4-11,16,18H,3H2,1-2H3
InChIKeyHPLXRTNFEXQZQU-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylsulfonylphenyl)-phenylmethyl]ethanamine
CID 43489121
N-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43488878
N-[(3-fluoro-4-pyridinyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 105038426
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972
N-[(1-methylimidazol-2-yl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 61315754
N-[(4-chlorophenyl)-(2,6-dimethyl-4-pyridinyl)methyl]ethanamine
CID 107503764
N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
CID 80529064
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 43488958
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
2-cyclopropyl-N-ethyl-1-(4-methylsulfonylphenyl)ethanamine
CID 104986583
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine (CID 43489004) is N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine?
The InChIKey is HPLXRTNFEXQZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-3-18-16(12-4-8-14(17)9-5-12)13-6-10-15(11-7-13)21(2,19)20/h4-11,16,18H,3H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine?
N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine has a molecular weight of 323.85 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine is sourced from PubChem (CID 43489004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).