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

C17H15BrFNO4S — CID 90576755

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1F
InChIInChI=1S/C17H15BrFNO4S/c1-23-17-8-7-15(12-16(17)19)25(21,22)20-9-2-3-10-24-14-6-4-5-13(18)11-14/h4-8,11-12,20H,9-10H2,1H3
InChIKeyKCDQBNRGLRNBMF-UHFFFAOYSA-N
MW428.28 g/mol
LogP2.96
Rot. Bonds6

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

N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 90576755) has the molecular formula C17H15BrFNO4S and a molecular weight of 428.28 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID90576755
Molecular FormulaC17H15BrFNO4S
Molecular Weight428.28 g/mol
Exact Mass426.99
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1F
InChIInChI=1S/C17H15BrFNO4S/c1-23-17-8-7-15(12-16(17)19)25(21,22)20-9-2-3-10-24-14-6-4-5-13(18)11-14/h4-8,11-12,20H,9-10H2,1H3
InChIKeyKCDQBNRGLRNBMF-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 52.96
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

N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
CID 90576707
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide
CID 90576749
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180
4-[(3-bromophenoxy)methyl]-2-fluoro-1-methoxybenzene
CID 43089834
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 90576755) is N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC#CCOc2cccc(Br)c2)cc1F.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is KCDQBNRGLRNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4S/c1-23-17-8-7-15(12-16(17)19)25(21,22)20-9-2-3-10-24-14-6-4-5-13(18)11-14/h4-8,11-12,20H,9-10H2,1H3.
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 428.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90576755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).