5-(4-bromo-2-nitrophenyl)sulfanylpentanamide

C11H13BrN2O3S — CID 71855916

IUPAC5-(4-bromo-2-nitrophenyl)sulfanylpentanamide
SMILESNC(=O)CCCCSc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3S/c12-8-4-5-10(9(7-8)14(16)17)18-6-2-1-3-11(13)15/h4-5,7H,1-3,6H2,(H2,13,15)
InChIKeySAYURGOAXNAOKM-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.11
Rot. Bonds7

About 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide

5-(4-bromo-2-nitrophenyl)sulfanylpentanamide (PubChem CID 71855916) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide.

Molecular Properties

Compound Name5-(4-bromo-2-nitrophenyl)sulfanylpentanamide
PubChem CID71855916
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name5-(4-bromo-2-nitrophenyl)sulfanylpentanamide
SMILESNC(=O)CCCCSc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3S/c12-8-4-5-10(9(7-8)14(16)17)18-6-2-1-3-11(13)15/h4-5,7H,1-3,6H2,(H2,13,15)
InChIKeySAYURGOAXNAOKM-UHFFFAOYSA-N
XLogP3.11
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-5-(2-nitrophenyl)sulfanylpentanimidamide
CID 54966345
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
4-(4-bromo-2-nitrophenoxy)butanehydrazide
CID 65430385
(4-bromo-2-nitrophenyl)urea
CID 54074030
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide?
The IUPAC name of 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide (CID 71855916) is 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide.
What is the SMILES notation for 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide?
The canonical SMILES for 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide is NC(=O)CCCCSc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide?
The InChIKey is SAYURGOAXNAOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-4-5-10(9(7-8)14(16)17)18-6-2-1-3-11(13)15/h4-5,7H,1-3,6H2,(H2,13,15).
What are the key properties of 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide?
5-(4-bromo-2-nitrophenyl)sulfanylpentanamide has a molecular weight of 333.21 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-nitrophenyl)sulfanylpentanamide is sourced from PubChem (CID 71855916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).