N-butyl-N-oct-1-ynylmethanesulfonamide

C13H25NO2S — CID 11529018

IUPACN-butyl-N-oct-1-ynylmethanesulfonamide
SMILESCCCCCCC#CN(CCCC)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-4-6-8-9-10-11-13-14(12-7-5-2)17(3,15)16/h4-10,12H2,1-3H3
InChIKeyLZMYPRPSLLTTRS-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.98
Rot. Bonds8

About N-butyl-N-oct-1-ynylmethanesulfonamide

N-butyl-N-oct-1-ynylmethanesulfonamide (PubChem CID 11529018) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-butyl-N-oct-1-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-oct-1-ynylmethanesulfonamide
PubChem CID11529018
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-butyl-N-oct-1-ynylmethanesulfonamide
SMILESCCCCCCC#CN(CCCC)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-4-6-8-9-10-11-13-14(12-7-5-2)17(3,15)16/h4-10,12H2,1-3H3
InChIKeyLZMYPRPSLLTTRS-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyldodec-1-yn-1-amine
CID 175777184
henicos-8-yne
CID 22224321
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
heptane;methylsulfonylmethane
CID 176706405
1-(76Br)bromooct-1-yne
CID 11665518
1-iodoundec-1-yne
CID 22678053
1-iodoicos-1-yne
CID 138490318
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
carbonic acid;tetradec-7-yne
CID 90353944
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
N-ethyl-N-tetradecylmethanesulfonamide
CID 91715481

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-oct-1-ynylmethanesulfonamide?
The IUPAC name of N-butyl-N-oct-1-ynylmethanesulfonamide (CID 11529018) is N-butyl-N-oct-1-ynylmethanesulfonamide.
What is the SMILES notation for N-butyl-N-oct-1-ynylmethanesulfonamide?
The canonical SMILES for N-butyl-N-oct-1-ynylmethanesulfonamide is CCCCCCC#CN(CCCC)S(C)(=O)=O.
What is the InChIKey of N-butyl-N-oct-1-ynylmethanesulfonamide?
The InChIKey is LZMYPRPSLLTTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-6-8-9-10-11-13-14(12-7-5-2)17(3,15)16/h4-10,12H2,1-3H3.
What are the key properties of N-butyl-N-oct-1-ynylmethanesulfonamide?
N-butyl-N-oct-1-ynylmethanesulfonamide has a molecular weight of 259.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-oct-1-ynylmethanesulfonamide is sourced from PubChem (CID 11529018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).