3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid

C21H18F2N2O4S — CID 142005441

IUPAC3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H18F2N2O4S/c22-15-7-14(8-16(23)10-15)20(12-21(26)27)13-3-1-5-18(9-13)25-30(28,29)19-6-2-4-17(24)11-19/h1-11,20,25H,12,24H2,(H,26,27)
InChIKeyMZZXYBBLRMXKEP-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.95
Rot. Bonds7

About 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid

3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 142005441) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID142005441
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H18F2N2O4S/c22-15-7-14(8-16(23)10-15)20(12-21(26)27)13-3-1-5-18(9-13)25-30(28,29)19-6-2-4-17(24)11-19/h1-11,20,25H,12,24H2,(H,26,27)
InChIKeyMZZXYBBLRMXKEP-UHFFFAOYSA-N
XLogP3.95
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 19076748
3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid
CID 70211248
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
CID 107335361
tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076818
ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate
CID 68807586
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
CID 40547562
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid (CID 142005441) is 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid is Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is MZZXYBBLRMXKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c22-15-7-14(8-16(23)10-15)20(12-21(26)27)13-3-1-5-18(9-13)25-30(28,29)19-6-2-4-17(24)11-19/h1-11,20,25H,12,24H2,(H,26,27).
What are the key properties of 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 432.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 142005441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).