N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide

C21H25NO3S — CID 102048930

IUPACN-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
SMILESCCCCCCC#Cc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3S/c1-3-4-5-6-7-9-12-18-15-16-20(22-26(2,23)24)21(17-18)25-19-13-10-8-11-14-19/h8,10-11,13-17,22H,3-7H2,1-2H3
InChIKeyCHCPFMXFJDQBAR-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.17
Rot. Bonds8

About N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide

N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide (PubChem CID 102048930) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
PubChem CID102048930
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
SMILESCCCCCCC#Cc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3S/c1-3-4-5-6-7-9-12-18-15-16-20(22-26(2,23)24)21(17-18)25-19-13-10-8-11-14-19/h8,10-11,13-17,22H,3-7H2,1-2H3
InChIKeyCHCPFMXFJDQBAR-UHFFFAOYSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
CID 22420317
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide
CID 139635856
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
N-(6-phenoxy-1,3-dihydro-2-benzofuran-5-yl)methanesulfonamide
CID 13069209
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide?
The IUPAC name of N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide (CID 102048930) is N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide is CCCCCCC#Cc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1.
What is the InChIKey of N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide?
The InChIKey is CHCPFMXFJDQBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-3-4-5-6-7-9-12-18-15-16-20(22-26(2,23)24)21(17-18)25-19-13-10-8-11-14-19/h8,10-11,13-17,22H,3-7H2,1-2H3.
What are the key properties of N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide?
N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide has a molecular weight of 371.50 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide is sourced from PubChem (CID 102048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).