3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid

C17H14FN3O4S — CID 108819670

IUPAC3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14FN3O4S/c18-16-7-2-1-4-12(16)10-20-11-13(9-19)17(22)21-14-5-3-6-15(8-14)26(23,24)25/h1-8,11,20H,10H2,(H,21,22)(H,23,24,25)/b13-11-
InChIKeyRMPFSRCBKNCIGJ-QBFSEMIESA-N
MW375.38 g/mol
LogP2.21
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819670) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819670
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14FN3O4S/c18-16-7-2-1-4-12(16)10-20-11-13(9-19)17(22)21-14-5-3-6-15(8-14)26(23,24)25/h1-8,11,20H,10H2,(H,21,22)(H,23,24,25)/b13-11-
InChIKeyRMPFSRCBKNCIGJ-QBFSEMIESA-N
XLogP2.21
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819670) is 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/NCc1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is RMPFSRCBKNCIGJ-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14FN3O4S/c18-16-7-2-1-4-12(16)10-20-11-13(9-19)17(22)21-14-5-3-6-15(8-14)26(23,24)25/h1-8,11,20H,10H2,(H,21,22)(H,23,24,25)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 375.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).