3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide

C13H17N3O3S — CID 61426387

IUPAC3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide
SMILESCc1occc1CN(C)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O3S/c1-9-10(3-4-19-9)8-16(2)12-5-11(14)6-13(7-12)20(15,17)18/h3-7H,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyZKULCVGEGUUMAZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.45
Rot. Bonds4

About 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide

3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide (PubChem CID 61426387) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide
PubChem CID61426387
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide
SMILESCc1occc1CN(C)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O3S/c1-9-10(3-4-19-9)8-16(2)12-5-11(14)6-13(7-12)20(15,17)18/h3-7H,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyZKULCVGEGUUMAZ-UHFFFAOYSA-N
XLogP1.45
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide (CID 61426387) is 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide is Cc1occc1CN(C)c1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide?
The InChIKey is ZKULCVGEGUUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-10(3-4-19-9)8-16(2)12-5-11(14)6-13(7-12)20(15,17)18/h3-7H,8,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide?
3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide has a molecular weight of 295.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 61426387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).