1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

C22H23ClN2O5S — CID 157234715

IUPAC1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1cc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H23ClN2O5S/c1-13-11-16(9-10-17(13)12-31(4,27)28)21-20(14(2)25-30-21)24-22(26)29-15(3)18-7-5-6-8-19(18)23/h5-11,15H,12H2,1-4H3,(H,24,26)
InChIKeyAUMQMQBQAVTWEK-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.47
Rot. Bonds6

About 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 157234715) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID157234715
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1cc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H23ClN2O5S/c1-13-11-16(9-10-17(13)12-31(4,27)28)21-20(14(2)25-30-21)24-22(26)29-15(3)18-7-5-6-8-19(18)23/h5-11,15H,12H2,1-4H3,(H,24,26)
InChIKeyAUMQMQBQAVTWEK-UHFFFAOYSA-N
XLogP5.47
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate 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-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 161177153
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162168889
methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
CID 71267142

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (CID 157234715) is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1cc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is AUMQMQBQAVTWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-13-11-16(9-10-17(13)12-31(4,27)28)21-20(14(2)25-30-21)24-22(26)29-15(3)18-7-5-6-8-19(18)23/h5-11,15H,12H2,1-4H3,(H,24,26).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 462.96 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 157234715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).