N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide

C18H20FN3O4S — CID 139441213

IUPACN-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
SMILESCCN(CO)CCNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20FN3O4S/c1-2-21(12-23)10-9-20-18(24)13-3-8-17(16(11-13)22(25)26)27-15-6-4-14(19)5-7-15/h3-8,11,23H,2,9-10,12H2,1H3,(H,20,24)
InChIKeyFBZWFCFODKKEGW-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide

N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide (PubChem CID 139441213) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
PubChem CID139441213
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
SMILESCCN(CO)CCNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20FN3O4S/c1-2-21(12-23)10-9-20-18(24)13-3-8-17(16(11-13)22(25)26)27-15-6-4-14(19)5-7-15/h3-8,11,23H,2,9-10,12H2,1H3,(H,20,24)
InChIKeyFBZWFCFODKKEGW-UHFFFAOYSA-N
XLogP2.89
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide (CID 139441213) is N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide is CCN(CO)CCNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is FBZWFCFODKKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-2-21(12-23)10-9-20-18(24)13-3-8-17(16(11-13)22(25)26)27-15-6-4-14(19)5-7-15/h3-8,11,23H,2,9-10,12H2,1H3,(H,20,24).
What are the key properties of N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 393.44 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 139441213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).