1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea

C26H24Cl2N4O4S — CID 118951115

IUPAC1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea
SMILESCCOc1ccc(-n2ccnc2[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H24Cl2N4O4S/c1-2-36-20-13-11-19(12-14-20)32-16-15-29-25(32)22(17-18-7-4-3-5-8-18)30-26(33)31-37(34,35)23-10-6-9-21(27)24(23)28/h3-16,22H,2,17H2,1H3,(H2,30,31,33)/t22-/m0/s1
InChIKeyIYNMFTKDLHKRJF-QFIPXVFZSA-N
MW559.48 g/mol
LogP5.55
Rot. Bonds9

About 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea

1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea (PubChem CID 118951115) has the molecular formula C26H24Cl2N4O4S and a molecular weight of 559.48 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea
PubChem CID118951115
Molecular FormulaC26H24Cl2N4O4S
Molecular Weight559.48 g/mol
Exact Mass558.09
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea
SMILESCCOc1ccc(-n2ccnc2[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H24Cl2N4O4S/c1-2-36-20-13-11-19(12-14-20)32-16-15-29-25(32)22(17-18-7-4-3-5-8-18)30-26(33)31-37(34,35)23-10-6-9-21(27)24(23)28/h3-16,22H,2,17H2,1H3,(H2,30,31,33)/t22-/m0/s1
InChIKeyIYNMFTKDLHKRJF-QFIPXVFZSA-N
XLogP5.55
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea (CID 118951115) is 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea is CCOc1ccc(-n2ccnc2[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea?
The InChIKey is IYNMFTKDLHKRJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4S/c1-2-36-20-13-11-19(12-14-20)32-16-15-29-25(32)22(17-18-7-4-3-5-8-18)30-26(33)31-37(34,35)23-10-6-9-21(27)24(23)28/h3-16,22H,2,17H2,1H3,(H2,30,31,33)/t22-/m0/s1.
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea?
1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea has a molecular weight of 559.48 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-3-[(1S)-1-[1-(4-ethoxyphenyl)imidazol-2-yl]-2-phenylethyl]urea is sourced from PubChem (CID 118951115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).