N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide

C18H19FN2O4S — CID 135073749

IUPACN-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide
SMILESC/C=C(/CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-2-14(15-8-10-16(19)11-9-15)5-4-12-20-26(24,25)18-7-3-6-17(13-18)21(22)23/h2-3,6-11,13,20H,4-5,12H2,1H3/b14-2-
InChIKeyMJPNSCAQEZMUAH-VVHNFQOZSA-N
MW378.43 g/mol
LogP3.90
Rot. Bonds8

About N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide

N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide (PubChem CID 135073749) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide
PubChem CID135073749
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC NameN-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide
SMILESC/C=C(/CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-2-14(15-8-10-16(19)11-9-15)5-4-12-20-26(24,25)18-7-3-6-17(13-18)21(22)23/h2-3,6-11,13,20H,4-5,12H2,1H3/b14-2-
InChIKeyMJPNSCAQEZMUAH-VVHNFQOZSA-N
XLogP3.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide (CID 135073749) is N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide is C/C=C(/CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide?
The InChIKey is MJPNSCAQEZMUAH-VVHNFQOZSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-2-14(15-8-10-16(19)11-9-15)5-4-12-20-26(24,25)18-7-3-6-17(13-18)21(22)23/h2-3,6-11,13,20H,4-5,12H2,1H3/b14-2-.
What are the key properties of N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide?
N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide has a molecular weight of 378.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).