4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H19N3O4S — CID 2555488

IUPAC4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,16,20)(H,17,19)
InChIKeyRZFWSRDTVZCWRL-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.23
Rot. Bonds6

About 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 2555488) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID2555488
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,16,20)(H,17,19)
InChIKeyRZFWSRDTVZCWRL-UHFFFAOYSA-N
XLogP2.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 2555488) is 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is RZFWSRDTVZCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,16,20)(H,17,19).
What are the key properties of 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 337.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 2555488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).