2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide

C14H19N3O4S — CID 84941999

IUPAC2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
SMILESCCCNC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4S/c1-3-8-15-13(18)9-16-14(19)10(2)22-12-6-4-11(5-7-12)17(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyCDEIDKFWSFSQQQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.72
Rot. Bonds8

About 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide

2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide (PubChem CID 84941999) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
PubChem CID84941999
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
SMILESCCCNC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4S/c1-3-8-15-13(18)9-16-14(19)10(2)22-12-6-4-11(5-7-12)17(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyCDEIDKFWSFSQQQ-UHFFFAOYSA-N
XLogP1.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.72
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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Related Compounds

N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446039
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide (CID 84941999) is 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide is CCCNC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide?
The InChIKey is CDEIDKFWSFSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-8-15-13(18)9-16-14(19)10(2)22-12-6-4-11(5-7-12)17(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide?
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide has a molecular weight of 325.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide is sourced from PubChem (CID 84941999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).