2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide

C12H14N2O4S — CID 113357616

IUPAC2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-3-4-5-9-13-19(17,18)12-10(2)7-6-8-11(12)14(15)16/h6-8,13H,5,9H2,1-2H3
InChIKeyDZZVBMZSOVDAKV-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.59
Rot. Bonds5

About 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide

2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide (PubChem CID 113357616) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
PubChem CID113357616
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
SMILESCC#CCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-3-4-5-9-13-19(17,18)12-10(2)7-6-8-11(12)14(15)16/h6-8,13H,5,9H2,1-2H3
InChIKeyDZZVBMZSOVDAKV-UHFFFAOYSA-N
XLogP1.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386167
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide (CID 113357616) is 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide is CC#CCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide?
The InChIKey is DZZVBMZSOVDAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-4-5-9-13-19(17,18)12-10(2)7-6-8-11(12)14(15)16/h6-8,13H,5,9H2,1-2H3.
What are the key properties of 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide?
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide has a molecular weight of 282.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide is sourced from PubChem (CID 113357616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).