N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide

C11H14N2O4S — CID 75506109

IUPACN-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
SMILESC=CC(C)NS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-3-9(2)12-18(16,17)8-10-6-4-5-7-11(10)13(14)15/h3-7,9,12H,1,8H2,2H3
InChIKeyFVYATVUQKYLPIF-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.59
Rot. Bonds6

About N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide

N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 75506109) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
PubChem CID75506109
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC NameN-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
SMILESC=CC(C)NS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-3-9(2)12-18(16,17)8-10-6-4-5-7-11(10)13(14)15/h3-7,9,12H,1,8H2,2H3
InChIKeyFVYATVUQKYLPIF-UHFFFAOYSA-N
XLogP1.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
CID 104624356
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 59537384
N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 65188663
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide (CID 75506109) is N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide is C=CC(C)NS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is FVYATVUQKYLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-9(2)12-18(16,17)8-10-6-4-5-7-11(10)13(14)15/h3-7,9,12H,1,8H2,2H3.
What are the key properties of N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide?
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 270.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 75506109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).