N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

C21H22ClN3O5S — CID 16650298

IUPACN-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22ClN3O5S/c1-25(2)10-9-23-20-21(24-19(30-20)15-5-3-4-6-16(15)22)31(26,27)14-7-8-17-18(13-14)29-12-11-28-17/h3-8,13,23H,9-12H2,1-2H3
InChIKeyWLSUGVFISKBWIJ-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.57
Rot. Bonds7

About N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 16650298) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID16650298
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC NameN-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22ClN3O5S/c1-25(2)10-9-23-20-21(24-19(30-20)15-5-3-4-6-16(15)22)31(26,27)14-7-8-17-18(13-14)29-12-11-28-17/h3-8,13,23H,9-12H2,1-2H3
InChIKeyWLSUGVFISKBWIJ-UHFFFAOYSA-N
XLogP3.57
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 16650224
N-[4-(4-bromophenyl)sulfonyl-2-(2-chlorophenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 18826694
N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 2219681
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 16649956
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-fluorophenyl)-N-(2-phenylethyl)-1,3-oxazol-5-amine
CID 16650344
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-fluorophenyl)-N-methyl-1,3-oxazol-5-amine
CID 16650322
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-phenyl-N-(2-phenylethyl)-1,3-oxazol-5-amine
CID 16649603
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
CID 16649622
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine
CID 16649604
2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-N-(2-methylpropyl)-1,3-oxazol-5-amine
CID 18826635
2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18826640
2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650284

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (CID 16650298) is N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WLSUGVFISKBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-25(2)10-9-23-20-21(24-19(30-20)15-5-3-4-6-16(15)22)31(26,27)14-7-8-17-18(13-14)29-12-11-28-17/h3-8,13,23H,9-12H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 463.94 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 16650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).