N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C26H21ClFN7O5S — CID 175781581

IUPACN-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)c2ccccc2)cc1
InChIInChI=1S/C26H21ClFN7O5S/c1-16(36)32-41(39,40)19-9-7-18(8-10-19)30-26(38)25(17-5-3-2-4-6-17)31-23(37)14-11-20-22(35-15-29-33-34-35)13-12-21(27)24(20)28/h2-15,25H,1H3,(H,30,38)(H,31,37)(H,32,36)
InChIKeyDZZZESPNOMYXRR-UHFFFAOYSA-N
MW598.02 g/mol
LogP2.79
Rot. Bonds9

About N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 175781581) has the molecular formula C26H21ClFN7O5S and a molecular weight of 598.02 g/mol. Its IUPAC name is N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID175781581
Molecular FormulaC26H21ClFN7O5S
Molecular Weight598.02 g/mol
Exact Mass597.10
IUPAC NameN-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)c2ccccc2)cc1
InChIInChI=1S/C26H21ClFN7O5S/c1-16(36)32-41(39,40)19-9-7-18(8-10-19)30-26(38)25(17-5-3-2-4-6-17)31-23(37)14-11-20-22(35-15-29-33-34-35)13-12-21(27)24(20)28/h2-15,25H,1H3,(H,30,38)(H,31,37)(H,32,36)
InChIKeyDZZZESPNOMYXRR-UHFFFAOYSA-N
XLogP2.79
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.02
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 175781581) is N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)c2ccccc2)cc1.
What is the InChIKey of N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is DZZZESPNOMYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O5S/c1-16(36)32-41(39,40)19-9-7-18(8-10-19)30-26(38)25(17-5-3-2-4-6-17)31-23(37)14-11-20-22(35-15-29-33-34-35)13-12-21(27)24(20)28/h2-15,25H,1H3,(H,30,38)(H,31,37)(H,32,36).
What are the key properties of N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 598.02 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175781581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).