N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide

C17H15ClFNO4S — CID 90575075

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#CCOc2ccccc2Cl)cc1F
InChIInChI=1S/C17H15ClFNO4S/c1-23-17-9-8-13(12-15(17)19)25(21,22)20-10-4-5-11-24-16-7-3-2-6-14(16)18/h2-3,6-9,12,20H,10-11H2,1H3
InChIKeyCVEDBTPFAVVOFK-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 90575075) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID90575075
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#CCOc2ccccc2Cl)cc1F
InChIInChI=1S/C17H15ClFNO4S/c1-23-17-9-8-13(12-15(17)19)25(21,22)20-10-4-5-11-24-16-7-3-2-6-14(16)18/h2-3,6-9,12,20H,10-11H2,1H3
InChIKeyCVEDBTPFAVVOFK-UHFFFAOYSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90576755
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
N-[4-(2-fluorophenoxy)but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90574708
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90575062
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
CID 90575738

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 90575075) is N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC#CCOc2ccccc2Cl)cc1F.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is CVEDBTPFAVVOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-23-17-9-8-13(12-15(17)19)25(21,22)20-10-4-5-11-24-16-7-3-2-6-14(16)18/h2-3,6-9,12,20H,10-11H2,1H3.
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 383.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90575075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).