1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide

C12H14N2O4S — CID 106898730

IUPAC1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4S/c1-3-11(4-2)13-19(17,18)9-10-5-7-12(8-6-10)14(15)16/h1,5-8,11,13H,4,9H2,2H3
InChIKeyMRMCKNZJLNENCV-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.43
Rot. Bonds6

About 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide

1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide (PubChem CID 106898730) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
PubChem CID106898730
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4S/c1-3-11(4-2)13-19(17,18)9-10-5-7-12(8-6-10)14(15)16/h1,5-8,11,13H,4,9H2,2H3
InChIKeyMRMCKNZJLNENCV-UHFFFAOYSA-N
XLogP1.43
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.43
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
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide?
The IUPAC name of 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide (CID 106898730) is 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide is C#CC(CC)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide?
The InChIKey is MRMCKNZJLNENCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-11(4-2)13-19(17,18)9-10-5-7-12(8-6-10)14(15)16/h1,5-8,11,13H,4,9H2,2H3.
What are the key properties of 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide?
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide has a molecular weight of 282.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide is sourced from PubChem (CID 106898730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).