N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

C21H15ClF3N3O3S — CID 88918098

IUPACN-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESC=c1[nH]cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3ccccc3F)c2F)/c1=C/C(Cl)=C\N
InChIInChI=1S/C21H15ClF3N3O3S/c1-11-13(8-12(22)9-26)14(10-27-11)21(29)19-16(24)6-7-17(20(19)25)28-32(30,31)18-5-3-2-4-15(18)23/h2-10,27-28H,1,26H2/b12-9+,13-8+
InChIKeyFATBKHWBECXBAL-GHEQENTPSA-N
MW481.88 g/mol
LogP2.69
Rot. Bonds6

About N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 88918098) has the molecular formula C21H15ClF3N3O3S and a molecular weight of 481.88 g/mol. Its IUPAC name is N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID88918098
Molecular FormulaC21H15ClF3N3O3S
Molecular Weight481.88 g/mol
Exact Mass481.05
IUPAC NameN-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESC=c1[nH]cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3ccccc3F)c2F)/c1=C/C(Cl)=C\N
InChIInChI=1S/C21H15ClF3N3O3S/c1-11-13(8-12(22)9-26)14(10-27-11)21(29)19-16(24)6-7-17(20(19)25)28-32(30,31)18-5-3-2-4-15(18)23/h2-10,27-28H,1,26H2/b12-9+,13-8+
InChIKeyFATBKHWBECXBAL-GHEQENTPSA-N
XLogP2.69
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (CID 88918098) is N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is C=c1[nH]cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3ccccc3F)c2F)/c1=C/C(Cl)=C\N.
What is the InChIKey of N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is FATBKHWBECXBAL-GHEQENTPSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3S/c1-11-13(8-12(22)9-26)14(10-27-11)21(29)19-16(24)6-7-17(20(19)25)28-32(30,31)18-5-3-2-4-15(18)23/h2-10,27-28H,1,26H2/b12-9+,13-8+.
What are the key properties of N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 481.88 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 88918098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).