N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide

C16H18ClNO2S — CID 80690880

IUPACN-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCc1cccc(CCl)c1
InChIInChI=1S/C16H18ClNO2S/c17-12-15-7-4-8-16(11-15)13-18-21(19,20)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyHYYWTFHYIZKMPT-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.09
Rot. Bonds7

About N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide

N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide (PubChem CID 80690880) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
PubChem CID80690880
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCc1cccc(CCl)c1
InChIInChI=1S/C16H18ClNO2S/c17-12-15-7-4-8-16(11-15)13-18-21(19,20)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyHYYWTFHYIZKMPT-UHFFFAOYSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 114298015
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 107233959
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylethanesulfonamide
CID 110780051
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 65032551
N-[(3-methoxyphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 110779943
N-[(4-ethoxy-3-fluorophenyl)methyl]-2-phenylethanesulfonamide
CID 110782030
N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
CID 113295116
N-[(3-chlorophenyl)methyl]-2-pyridin-2-ylethanesulfonamide
CID 25042955
N-[(3-chlorophenyl)methyl]propane-1-sulfonamide
CID 47105679
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide (CID 80690880) is N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide is O=S(=O)(CCc1ccccc1)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide?
The InChIKey is HYYWTFHYIZKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-12-15-7-4-8-16(11-15)13-18-21(19,20)10-9-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide?
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide has a molecular weight of 323.85 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 80690880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).