1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide

C10H10N2O4S — CID 58956310

IUPAC1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4S/c1-2-7-11-17(15,16)8-9-3-5-10(6-4-9)12(13)14/h1,3-6,11H,7-8H2
InChIKeyPORCGYQGHBJYJX-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.65
Rot. Bonds5

About 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide

1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide (PubChem CID 58956310) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
PubChem CID58956310
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4S/c1-2-7-11-17(15,16)8-9-3-5-10(6-4-9)12(13)14/h1,3-6,11H,7-8H2
InChIKeyPORCGYQGHBJYJX-UHFFFAOYSA-N
XLogP0.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.65
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-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 66169697
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide (CID 58956310) is 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide is C#CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide?
The InChIKey is PORCGYQGHBJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-2-7-11-17(15,16)8-9-3-5-10(6-4-9)12(13)14/h1,3-6,11H,7-8H2.
What are the key properties of 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide?
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide has a molecular weight of 254.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 58956310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).