3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea

C22H28N2O5S — CID 146127534

IUPAC3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCOc1ccc2c(c1)C(NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)CCO2
InChIInChI=1S/C22H28N2O5S/c1-5-28-17-8-11-21-19(14-17)20(12-13-29-21)23-22(25)24(3)15(2)16-6-9-18(10-7-16)30(4,26)27/h6-11,14-15,20H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyRSRSZJGCKTZTNH-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.71
Rot. Bonds6

About 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea

3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 146127534) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID146127534
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCOc1ccc2c(c1)C(NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)CCO2
InChIInChI=1S/C22H28N2O5S/c1-5-28-17-8-11-21-19(14-17)20(12-13-29-21)23-22(25)24(3)15(2)16-6-9-18(10-7-16)30(4,26)27/h6-11,14-15,20H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyRSRSZJGCKTZTNH-UHFFFAOYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-4-(sulfamoylamino)-3,4-dihydro-2H-chromene
CID 126793066
1-(3,4-dihydro-2H-chromen-4-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 71941344
N-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-2-(1,2-oxazol-3-yloxy)acetamide
CID 138013365
N-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-2-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 138013320
N-[6-(1-amino-2-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropanecarboxamide
CID 82174676
N-[6-(1-hydroxyethyl)-3,4-dihydro-2H-chromen-4-yl]ethanesulfonamide
CID 82174712
N-[(4S)-6-ethoxy-3,4-dihydro-2H-chromen-4-yl]-1-(2-methylphenyl)methanesulfonamide
CID 164640310
N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
CID 82171156
N-ethyl-2-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]-N-methylacetamide
CID 104926727
1-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 126780314
N-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
CID 126784613
N-[6-(1-aminobutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
CID 82174629

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 146127534) is 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea is CCOc1ccc2c(c1)C(NC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)CCO2.
What is the InChIKey of 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is RSRSZJGCKTZTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-28-17-8-11-21-19(14-17)20(12-13-29-21)23-22(25)24(3)15(2)16-6-9-18(10-7-16)30(4,26)27/h6-11,14-15,20H,5,12-13H2,1-4H3,(H,23,25).
What are the key properties of 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 432.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 146127534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).