N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide

C22H19ClN2O3S — CID 76852424

IUPACN-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1cccc2oc(CCc3cccc(Cl)c3)nc12
InChIInChI=1S/C22H19ClN2O3S/c23-18-9-4-8-16(14-18)12-13-21-24-22-19(10-5-11-20(22)28-21)25-29(26,27)15-17-6-2-1-3-7-17/h1-11,14,25H,12-13,15H2
InChIKeyBDUGRSUKSSYPTE-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.21
Rot. Bonds7

About N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide

N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide (PubChem CID 76852424) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide
PubChem CID76852424
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC NameN-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1cccc2oc(CCc3cccc(Cl)c3)nc12
InChIInChI=1S/C22H19ClN2O3S/c23-18-9-4-8-16(14-18)12-13-21-24-22-19(10-5-11-20(22)28-21)25-29(26,27)15-17-6-2-1-3-7-17/h1-11,14,25H,12-13,15H2
InChIKeyBDUGRSUKSSYPTE-UHFFFAOYSA-N
XLogP5.21
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide 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

2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
CID 58125356
N-(5-chloro-2-methylphenyl)-1-phenylmethanesulfonamide
CID 788792
N-(6-chloro-2-pyridinyl)-1-phenylmethanesulfonamide
CID 113456958
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110711846
1-(3-chlorophenyl)-N-(2,4-dimethoxypyrimidin-5-yl)methanesulfonamide
CID 122304215
5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82131772
N-(2-fluorophenyl)-1-phenylmethanesulfonamide
CID 669256
1-(4-chlorophenyl)-N-(2-methylsulfanylphenyl)methanesulfonamide
CID 18891408
1-(4-chlorophenyl)-N-(2,3-dimethylphenyl)methanesulfonamide
CID 18891284
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
CID 81339820
N-(2-benzylphenyl)-1-phenylmethanesulfonamide
CID 8514129

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide (CID 76852424) is N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1cccc2oc(CCc3cccc(Cl)c3)nc12.
What is the InChIKey of N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is BDUGRSUKSSYPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-18-9-4-8-16(14-18)12-13-21-24-22-19(10-5-11-20(22)28-21)25-29(26,27)15-17-6-2-1-3-7-17/h1-11,14,25H,12-13,15H2.
What are the key properties of N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide?
N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 426.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chlorophenyl)ethyl]-1,3-benzoxazol-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 76852424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).