2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid

C24H19F4N9O6S2 — CID 22895435

IUPAC2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
SMILESO=C(Nc1cccc(-n2[nH]nnc2=S)c1)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)C(=O)O)cc2)c1
InChIInChI=1S/C24H19F4N9O6S2/c25-23(26,24(27,28)20(39)40)19(38)32-31-13-7-9-14(10-8-13)34-45(42,43)18-6-2-4-16(12-18)30-21(41)29-15-3-1-5-17(11-15)37-22(44)33-35-36-37/h1-12,31,34H,(H,32,38)(H,39,40)(H2,29,30,41)(H,33,36,44)
InChIKeyWPAQQNUZYPPJPU-UHFFFAOYSA-N
MW669.60 g/mol
LogP3.57
Rot. Bonds11

About 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid

2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid (PubChem CID 22895435) has the molecular formula C24H19F4N9O6S2 and a molecular weight of 669.60 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
PubChem CID22895435
Molecular FormulaC24H19F4N9O6S2
Molecular Weight669.60 g/mol
Exact Mass669.08
IUPAC Name2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
SMILESO=C(Nc1cccc(-n2[nH]nnc2=S)c1)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)C(=O)O)cc2)c1
InChIInChI=1S/C24H19F4N9O6S2/c25-23(26,24(27,28)20(39)40)19(38)32-31-13-7-9-14(10-8-13)34-45(42,43)18-6-2-4-16(12-18)30-21(41)29-15-3-1-5-17(11-15)37-22(44)33-35-36-37/h1-12,31,34H,(H,32,38)(H,39,40)(H2,29,30,41)(H,33,36,44)
InChIKeyWPAQQNUZYPPJPU-UHFFFAOYSA-N
XLogP3.57
TPSA212.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 53.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 22090218
2,2,2-trifluoro-N'-[4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]sulfanylamino]phenyl]acetohydrazide
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1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
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CID 21135132
N-[4-[2-(2,2-difluoroacetyl)hydrazinyl]phenyl]-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 22895588
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
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N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid (CID 22895435) is 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid is O=C(Nc1cccc(-n2[nH]nnc2=S)c1)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)C(=O)O)cc2)c1.
What is the InChIKey of 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid?
The InChIKey is WPAQQNUZYPPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N9O6S2/c25-23(26,24(27,28)20(39)40)19(38)32-31-13-7-9-14(10-8-13)34-45(42,43)18-6-2-4-16(12-18)30-21(41)29-15-3-1-5-17(11-15)37-22(44)33-35-36-37/h1-12,31,34H,(H,32,38)(H,39,40)(H2,29,30,41)(H,33,36,44).
What are the key properties of 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid?
2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid has a molecular weight of 669.60 g/mol, XLogP of 3.57, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid is sourced from PubChem (CID 22895435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).