N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide

C15H11FN2O4S — CID 90552761

IUPACN-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC#Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H11FN2O4S/c16-13-8-6-12(7-9-13)3-2-10-17-23(21,22)15-5-1-4-14(11-15)18(19)20/h1,4-9,11,17H,10H2
InChIKeyIMBVDHDLTDOBCK-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.06
Rot. Bonds4

About N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide

N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide (PubChem CID 90552761) has the molecular formula C15H11FN2O4S and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
PubChem CID90552761
Molecular FormulaC15H11FN2O4S
Molecular Weight334.33 g/mol
Exact Mass334.04
IUPAC NameN-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC#Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H11FN2O4S/c16-13-8-6-12(7-9-13)3-2-10-17-23(21,22)15-5-1-4-14(11-15)18(19)20/h1,4-9,11,17H,10H2
InChIKeyIMBVDHDLTDOBCK-UHFFFAOYSA-N
XLogP2.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90554479
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
CID 90574682
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554367
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
N-[4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554249
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide (CID 90552761) is N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC#Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide?
The InChIKey is IMBVDHDLTDOBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4S/c16-13-8-6-12(7-9-13)3-2-10-17-23(21,22)15-5-1-4-14(11-15)18(19)20/h1,4-9,11,17H,10H2.
What are the key properties of N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide?
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide has a molecular weight of 334.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90552761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).