4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C16H18FN3O4S — CID 18144592

IUPAC4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18FN3O4S/c1-3-19(11-12-5-4-6-13(17)9-12)15-8-7-14(25(23,24)18-2)10-16(15)20(21)22/h4-10,18H,3,11H2,1-2H3
InChIKeyXHKUVGQMZABVEM-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.67
Rot. Bonds7

About 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 18144592) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID18144592
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18FN3O4S/c1-3-19(11-12-5-4-6-13(17)9-12)15-8-7-14(25(23,24)18-2)10-16(15)20(21)22/h4-10,18H,3,11H2,1-2H3
InChIKeyXHKUVGQMZABVEM-UHFFFAOYSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 18144592) is 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XHKUVGQMZABVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-3-19(11-12-5-4-6-13(17)9-12)15-8-7-14(25(23,24)18-2)10-16(15)20(21)22/h4-10,18H,3,11H2,1-2H3.
What are the key properties of 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18144592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).