N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide

C19H17ClFN3O5S — CID 3366333

IUPACN-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN3O5S/c20-13-2-3-15(14(21)10-13)22-19(26)12-1-4-17(16(9-12)24(27)28)30-11-18(25)23-5-7-29-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,26)
InChIKeyXPUVUZCYHVPHNI-UHFFFAOYSA-N
MW453.88 g/mol
LogP3.59
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide

N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide (PubChem CID 3366333) has the molecular formula C19H17ClFN3O5S and a molecular weight of 453.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide
PubChem CID3366333
Molecular FormulaC19H17ClFN3O5S
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN3O5S/c20-13-2-3-15(14(21)10-13)22-19(26)12-1-4-17(16(9-12)24(27)28)30-11-18(25)23-5-7-29-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,26)
InChIKeyXPUVUZCYHVPHNI-UHFFFAOYSA-N
XLogP3.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide (CID 3366333) is N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide is O=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The InChIKey is XPUVUZCYHVPHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O5S/c20-13-2-3-15(14(21)10-13)22-19(26)12-1-4-17(16(9-12)24(27)28)30-11-18(25)23-5-7-29-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide?
N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide has a molecular weight of 453.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 3366333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).