N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide

C16H13FN2O5S — CID 90574682

IUPACN-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC#CCOc2ccccc2F)c1
InChIInChI=1S/C16H13FN2O5S/c17-15-8-1-2-9-16(15)24-11-4-3-10-18-25(22,23)14-7-5-6-13(12-14)19(20)21/h1-2,5-9,12,18H,10-11H2
InChIKeyRSFDSDCCUKLGPV-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.09
Rot. Bonds6

About N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide

N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide (PubChem CID 90574682) has the molecular formula C16H13FN2O5S and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
PubChem CID90574682
Molecular FormulaC16H13FN2O5S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC NameN-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC#CCOc2ccccc2F)c1
InChIInChI=1S/C16H13FN2O5S/c17-15-8-1-2-9-16(15)24-11-4-3-10-18-25(22,23)14-7-5-6-13(12-14)19(20)21/h1-2,5-9,12,18H,10-11H2
InChIKeyRSFDSDCCUKLGPV-UHFFFAOYSA-N
XLogP2.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
N-[4-(2-fluorophenoxy)but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90574708
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90552761
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90554479
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide (CID 90574682) is N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC#CCOc2ccccc2F)c1.
What is the InChIKey of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide?
The InChIKey is RSFDSDCCUKLGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5S/c17-15-8-1-2-9-16(15)24-11-4-3-10-18-25(22,23)14-7-5-6-13(12-14)19(20)21/h1-2,5-9,12,18H,10-11H2.
What are the key properties of N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide?
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide has a molecular weight of 364.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).