N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide

C11H17N3O5S — CID 119973555

IUPACN-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H17N3O5S/c1-3-12-6-7-13-20(17,18)9-4-5-10(14(15)16)11(8-9)19-2/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyBUYCNRKOKOAAMC-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.49
Rot. Bonds8

About N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide

N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide (PubChem CID 119973555) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
PubChem CID119973555
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H17N3O5S/c1-3-12-6-7-13-20(17,18)9-4-5-10(14(15)16)11(8-9)19-2/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyBUYCNRKOKOAAMC-UHFFFAOYSA-N
XLogP0.49
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-[2-(ethylamino)ethyl]-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 119973818
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-[2-(ethylamino)ethyl]-3,5-dimethoxybenzenesulfonamide
CID 119974003
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide (CID 119973555) is N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide is CCNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is BUYCNRKOKOAAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-12-6-7-13-20(17,18)9-4-5-10(14(15)16)11(8-9)19-2/h4-5,8,12-13H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide?
N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).