4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid

C17H18F2N4O2S — CID 170203388

IUPAC4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
SMILESCC/C(N)=C/N(N)c1ccc(SNc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C17H18F2N4O2S/c1-2-10(20)9-23(21)11-3-5-12(6-4-11)26-22-16-8-14(18)13(17(24)25)7-15(16)19/h3-9,22H,2,20-21H2,1H3,(H,24,25)/b10-9-
InChIKeyGUUPDBKRSIFUER-KTKRTIGZSA-N
MW380.42 g/mol
LogP3.67
Rot. Bonds7

About 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid

4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid (PubChem CID 170203388) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
PubChem CID170203388
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
SMILESCC/C(N)=C/N(N)c1ccc(SNc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C17H18F2N4O2S/c1-2-10(20)9-23(21)11-3-5-12(6-4-11)26-22-16-8-14(18)13(17(24)25)7-15(16)19/h3-9,22H,2,20-21H2,1H3,(H,24,25)/b10-9-
InChIKeyGUUPDBKRSIFUER-KTKRTIGZSA-N
XLogP3.67
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
CID 130323769
4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid
CID 130340531
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
2,5-difluoro-4-[[4-(2-hydrazinylidenebutylideneamino)phenyl]sulfonylamino]benzoic acid
CID 163916166
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
CID 22025691
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
CID 135489122
4-[[4-(2-ethylbutanoylamino)phenyl]sulfinylamino]-2,5-difluorobenzoic acid
CID 155312017

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid (CID 170203388) is 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid is CC/C(N)=C/N(N)c1ccc(SNc2cc(F)c(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The InChIKey is GUUPDBKRSIFUER-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-2-10(20)9-23(21)11-3-5-12(6-4-11)26-22-16-8-14(18)13(17(24)25)7-15(16)19/h3-9,22H,2,20-21H2,1H3,(H,24,25)/b10-9-.
What are the key properties of 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid?
4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid has a molecular weight of 380.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid is sourced from PubChem (CID 170203388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).