N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide

C12H13N3O5S — CID 43771752

IUPACN-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C12H13N3O5S/c1-21(18,19)14-10-4-2-3-9(7-10)13-8-11-5-6-12(20-11)15(16)17/h2-7,13-14H,8H2,1H3
InChIKeyMRRLGAQAGQBGDF-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.17
Rot. Bonds6

About N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide

N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 43771752) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide
PubChem CID43771752
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC NameN-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(NCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C12H13N3O5S/c1-21(18,19)14-10-4-2-3-9(7-10)13-8-11-5-6-12(20-11)15(16)17/h2-7,13-14H,8H2,1H3
InChIKeyMRRLGAQAGQBGDF-UHFFFAOYSA-N
XLogP2.17
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.17
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-methyl-3-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43767535
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43764272
6-bromo-N-[(5-nitrofuran-2-yl)methyl]naphthalen-2-amine
CID 81266383
N-[2-methyl-1-[(5-nitrofuran-2-yl)methylamino]propan-2-yl]methanesulfonamide
CID 63864439
N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 28731496
N-[3-(oxolan-3-ylmethylamino)phenyl]methanesulfonamide
CID 43208091
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-iodo-5-[[3-(sulfamoylamino)anilino]methyl]furan
CID 43790228
N-[3-[(3-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 28731454
N-[4-[(5-bromofuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43725286
N,N-dimethyl-4-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43780630

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide (CID 43771752) is N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(NCc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is MRRLGAQAGQBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-21(18,19)14-10-4-2-3-9(7-10)13-8-11-5-6-12(20-11)15(16)17/h2-7,13-14H,8H2,1H3.
What are the key properties of N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide?
N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-nitrofuran-2-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 43771752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).