N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide

C11H13N3O5S2 — CID 80731327

IUPACN-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S2/c1-12-11-9(14(15)16)7-10(20-11)21(17,18)13-5-4-8-3-2-6-19-8/h2-3,6-7,12-13H,4-5H2,1H3
InChIKeyFAOOQHDIAYEICK-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.81
Rot. Bonds7

About N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide

N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide (PubChem CID 80731327) has the molecular formula C11H13N3O5S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
PubChem CID80731327
Molecular FormulaC11H13N3O5S2
Molecular Weight331.38 g/mol
Exact Mass331.03
IUPAC NameN-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S2/c1-12-11-9(14(15)16)7-10(20-11)21(17,18)13-5-4-8-3-2-6-19-8/h2-3,6-7,12-13H,4-5H2,1H3
InChIKeyFAOOQHDIAYEICK-UHFFFAOYSA-N
XLogP1.81
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
5-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80727859
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
5-(methylamino)-4-nitro-N-pyridin-3-ylthiophene-2-sulfonamide
CID 80747191
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
2-[5-[2-(furan-2-yl)ethylsulfamoyl]thiophen-2-yl]acetic acid
CID 60681336
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide (CID 80731327) is N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
The InChIKey is FAOOQHDIAYEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S2/c1-12-11-9(14(15)16)7-10(20-11)21(17,18)13-5-4-8-3-2-6-19-8/h2-3,6-7,12-13H,4-5H2,1H3.
What are the key properties of N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide?
N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide has a molecular weight of 331.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80731327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).