2-(3-methoxy-5-nitroanilino)ethanesulfonamide

C9H13N3O5S — CID 80724085

IUPAC2-(3-methoxy-5-nitroanilino)ethanesulfonamide
SMILESCOc1cc(NCCS(N)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O5S/c1-17-9-5-7(4-8(6-9)12(13)14)11-2-3-18(10,15)16/h4-6,11H,2-3H2,1H3,(H2,10,15,16)
InChIKeyBSJXPNUIHJFYOA-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.30
Rot. Bonds6

About 2-(3-methoxy-5-nitroanilino)ethanesulfonamide

2-(3-methoxy-5-nitroanilino)ethanesulfonamide (PubChem CID 80724085) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-(3-methoxy-5-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-methoxy-5-nitroanilino)ethanesulfonamide
PubChem CID80724085
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name2-(3-methoxy-5-nitroanilino)ethanesulfonamide
SMILESCOc1cc(NCCS(N)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O5S/c1-17-9-5-7(4-8(6-9)12(13)14)11-2-3-18(10,15)16/h4-6,11H,2-3H2,1H3,(H2,10,15,16)
InChIKeyBSJXPNUIHJFYOA-UHFFFAOYSA-N
XLogP0.30
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
2-(3-amino-5-methoxyanilino)ethanesulfonamide
CID 80730733
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-nitroanilino)ethanesulfonamide?
The IUPAC name of 2-(3-methoxy-5-nitroanilino)ethanesulfonamide (CID 80724085) is 2-(3-methoxy-5-nitroanilino)ethanesulfonamide.
What is the SMILES notation for 2-(3-methoxy-5-nitroanilino)ethanesulfonamide?
The canonical SMILES for 2-(3-methoxy-5-nitroanilino)ethanesulfonamide is COc1cc(NCCS(N)(=O)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methoxy-5-nitroanilino)ethanesulfonamide?
The InChIKey is BSJXPNUIHJFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-17-9-5-7(4-8(6-9)12(13)14)11-2-3-18(10,15)16/h4-6,11H,2-3H2,1H3,(H2,10,15,16).
What are the key properties of 2-(3-methoxy-5-nitroanilino)ethanesulfonamide?
2-(3-methoxy-5-nitroanilino)ethanesulfonamide has a molecular weight of 275.29 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 80724085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).