4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene

C22H17ClFN5O3S — CID 24887119

IUPAC4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C22H17ClFN5O3S/c1-29(2)33(31,32)28-11-6-7-12-14(10-11)17-13(8-9-25-22(17)30)20-19(12)26-21(27-20)18-15(23)4-3-5-16(18)24/h3-10,28H,1-2H3,(H,25,30)(H,26,27)
InChIKeyLJKYOPKSENLSRS-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.24
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene

4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene (PubChem CID 24887119) has the molecular formula C22H17ClFN5O3S and a molecular weight of 485.93 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
PubChem CID24887119
Molecular FormulaC22H17ClFN5O3S
Molecular Weight485.93 g/mol
Exact Mass485.07
IUPAC Name4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C22H17ClFN5O3S/c1-29(2)33(31,32)28-11-6-7-12-14(10-11)17-13(8-9-25-22(17)30)20-19(12)26-21(27-20)18-15(23)4-3-5-16(18)24/h3-10,28H,1-2H3,(H,25,30)(H,26,27)
InChIKeyLJKYOPKSENLSRS-UHFFFAOYSA-N
XLogP4.24
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 58000828
2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 24860777
2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol
CID 87656802
1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
CID 24861203
15-fluoro-4-propan-2-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 70273023
4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 25002608
5-(dimethylsulfamoylamino)-1H-indole
CID 22611354
6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde
CID 159408650
1-chloro-4-(dimethylsulfamoylamino)-2-hydroxybenzene
CID 64787894
4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 87368531
tert-butyl 4-[4-[4-(2-chlorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]phenyl]piperazine-1-carboxylate
CID 24885475
2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 67356635

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene (CID 24887119) is 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene is CN(C)S(=O)(=O)Nc1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene?
The InChIKey is LJKYOPKSENLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3S/c1-29(2)33(31,32)28-11-6-7-12-14(10-11)17-13(8-9-25-22(17)30)20-19(12)26-21(27-20)18-15(23)4-3-5-16(18)24/h3-10,28H,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene?
4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene has a molecular weight of 485.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene is sourced from PubChem (CID 24887119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).