N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide

C13H16N2O4S — CID 115650531

IUPACN-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4S/c1-3-5-12(4-2)14-20(18,19)10-11-6-8-13(9-7-11)15(16)17/h1,6-9,12,14H,4-5,10H2,2H3
InChIKeyXBJAVPSWOIQBDM-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.82
Rot. Bonds7

About N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide

N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 115650531) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
PubChem CID115650531
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4S/c1-3-5-12(4-2)14-20(18,19)10-11-6-8-13(9-7-11)15(16)17/h1,6-9,12,14H,4-5,10H2,2H3
InChIKeyXBJAVPSWOIQBDM-UHFFFAOYSA-N
XLogP1.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
CID 113476915
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-hex-5-yn-3-yl-2-phenylethanesulfonamide
CID 115650500
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide (CID 115650531) is N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide is C#CCC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is XBJAVPSWOIQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-5-12(4-2)14-20(18,19)10-11-6-8-13(9-7-11)15(16)17/h1,6-9,12,14H,4-5,10H2,2H3.
What are the key properties of N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide?
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 115650531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).