1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C25H30BrN5O3S — CID 11261503

IUPAC1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C25H30BrN5O3S/c1-3-19-17-20(26)8-9-24(19)35(33,34)31-14-12-30(13-15-31)11-10-27-25(32)29-23-16-18(2)28-22-7-5-4-6-21(22)23/h4-9,16-17H,3,10-15H2,1-2H3,(H2,27,28,29,32)
InChIKeyUUAVAMXHWNXWAV-UHFFFAOYSA-N
MW560.52 g/mol
LogP4.00
Rot. Bonds7

About 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 11261503) has the molecular formula C25H30BrN5O3S and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID11261503
Molecular FormulaC25H30BrN5O3S
Molecular Weight560.52 g/mol
Exact Mass559.13
IUPAC Name1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C25H30BrN5O3S/c1-3-19-17-20(26)8-9-24(19)35(33,34)31-14-12-30(13-15-31)11-10-27-25(32)29-23-16-18(2)28-22-7-5-4-6-21(22)23/h4-9,16-17H,3,10-15H2,1-2H3,(H2,27,28,29,32)
InChIKeyUUAVAMXHWNXWAV-UHFFFAOYSA-N
XLogP4.00
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 11261503) is 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is CCc1cc(Br)ccc1S(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1.
What is the InChIKey of 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is UUAVAMXHWNXWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3S/c1-3-19-17-20(26)8-9-24(19)35(33,34)31-14-12-30(13-15-31)11-10-27-25(32)29-23-16-18(2)28-22-7-5-4-6-21(22)23/h4-9,16-17H,3,10-15H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 560.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 11261503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).