N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide

C12H14N2O5S — CID 78970291

IUPACN-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O5S/c1-4-8-13(5-2)20(17,18)12-9-10(14(15)16)6-7-11(12)19-3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyYYFUKPJNSNKKGF-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.25
Rot. Bonds6

About N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide

N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 78970291) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID78970291
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC NameN-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O5S/c1-4-8-13(5-2)20(17,18)12-9-10(14(15)16)6-7-11(12)19-3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyYYFUKPJNSNKKGF-UHFFFAOYSA-N
XLogP1.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580950
3-(diethylsulfamoyl)-4-methoxy-N-prop-2-ynylbenzamide
CID 18109975
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 46803816

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide (CID 78970291) is N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is YYFUKPJNSNKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-4-8-13(5-2)20(17,18)12-9-10(14(15)16)6-7-11(12)19-3/h1,6-7,9H,5,8H2,2-3H3.
What are the key properties of N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide?
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 298.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 78970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).