2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

C15H23ClN4O3S — CID 119446039

IUPAC2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCNCC1.Cl
InChIInChI=1S/C15H22N4O3S.ClH/c1-12(23-14-4-2-13(3-5-14)19(21)22)15(20)17-8-11-18-9-6-16-7-10-18;/h2-5,12,16H,6-11H2,1H3,(H,17,20);1H
InChIKeyCIIPFMKYDMVWTA-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.52
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride

2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (PubChem CID 119446039) has the molecular formula C15H23ClN4O3S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
PubChem CID119446039
Molecular FormulaC15H23ClN4O3S
Molecular Weight374.89 g/mol
Exact Mass374.12
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCNCC1.Cl
InChIInChI=1S/C15H22N4O3S.ClH/c1-12(23-14-4-2-13(3-5-14)19(21)22)15(20)17-8-11-18-9-6-16-7-10-18;/h2-5,12,16H,6-11H2,1H3,(H,17,20);1H
InChIKeyCIIPFMKYDMVWTA-UHFFFAOYSA-N
XLogP1.52
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.52
H-Bond Donors ≤ 52
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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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119449060
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 51232600
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride (CID 119446039) is 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCNCC1.Cl.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
The InChIKey is CIIPFMKYDMVWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.ClH/c1-12(23-14-4-2-13(3-5-14)19(21)22)15(20)17-8-11-18-9-6-16-7-10-18;/h2-5,12,16H,6-11H2,1H3,(H,17,20);1H.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride?
2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride has a molecular weight of 374.89 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119446039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).