1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea

C33H28ClF6N4O6S+ — CID 59293807

IUPAC1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea
SMILESCc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3ccc[nH+]c3c2OCC(F)(F)F)C1=O
InChIInChI=1S/C33H27ClF6N4O6S/c1-18-13-19(14-31(10-11-31)42-30(46)43-51(47,48)24-7-3-2-6-22(24)34)8-9-23(18)44-15-21-25(29(44)45)27(49-16-32(35,36)37)20-5-4-12-41-26(20)28(21)50-17-33(38,39)40/h2-9,12-13H,10-11,14-17H2,1H3,(H2,42,43,46)/p+1
InChIKeyLKOISZAXLYFGBX-UHFFFAOYSA-O
MW758.12 g/mol
LogP6.42
Rot. Bonds10

About 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea

1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea (PubChem CID 59293807) has the molecular formula C33H28ClF6N4O6S+ and a molecular weight of 758.12 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea
PubChem CID59293807
Molecular FormulaC33H28ClF6N4O6S+
Molecular Weight758.12 g/mol
Exact Mass757.13
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea
SMILESCc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3ccc[nH+]c3c2OCC(F)(F)F)C1=O
InChIInChI=1S/C33H27ClF6N4O6S/c1-18-13-19(14-31(10-11-31)42-30(46)43-51(47,48)24-7-3-2-6-22(24)34)8-9-23(18)44-15-21-25(29(44)45)27(49-16-32(35,36)37)20-5-4-12-41-26(20)28(21)50-17-33(38,39)40/h2-9,12-13H,10-11,14-17H2,1H3,(H2,42,43,46)/p+1
InChIKeyLKOISZAXLYFGBX-UHFFFAOYSA-O
XLogP6.42
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.12
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea (CID 59293807) is 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea is Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3ccc[nH+]c3c2OCC(F)(F)F)C1=O.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea?
The InChIKey is LKOISZAXLYFGBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27ClF6N4O6S/c1-18-13-19(14-31(10-11-31)42-30(46)43-51(47,48)24-7-3-2-6-22(24)34)8-9-23(18)44-15-21-25(29(44)45)27(49-16-32(35,36)37)20-5-4-12-41-26(20)28(21)50-17-33(38,39)40/h2-9,12-13H,10-11,14-17H2,1H3,(H2,42,43,46)/p+1.
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea?
1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea has a molecular weight of 758.12 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-[1-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-1-ium-7-yl]phenyl]methyl]cyclopropyl]urea is sourced from PubChem (CID 59293807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).