4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide

C17H18BrN3O3S — CID 4153860

IUPAC4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide
SMILESCN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O3S/c1-20(2)10-9-19-17(22)12-3-8-16(15(11-12)21(23)24)25-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyGNKZLDCSKLCKLX-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.80
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide

4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide (PubChem CID 4153860) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide
PubChem CID4153860
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide
SMILESCN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O3S/c1-20(2)10-9-19-17(22)12-3-8-16(15(11-12)21(23)24)25-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyGNKZLDCSKLCKLX-UHFFFAOYSA-N
XLogP3.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.80
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-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide (CID 4153860) is 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide is CN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide?
The InChIKey is GNKZLDCSKLCKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-20(2)10-9-19-17(22)12-3-8-16(15(11-12)21(23)24)25-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H,19,22).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide?
4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide has a molecular weight of 424.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4153860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).