3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride

C16H26ClN5O5S — CID 119391413

IUPAC3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCCN1CCNCC1
InChIInChI=1S/C16H25N5O5S.ClH/c22-16(18-7-1-11-20-12-9-17-10-13-20)6-8-19-27(25,26)15-4-2-14(3-5-15)21(23)24;/h2-5,17,19H,1,6-13H2,(H,18,22);1H
InChIKeyGDSFQGGZORJQNT-UHFFFAOYSA-N
MW435.93 g/mol
LogP0.10
Rot. Bonds10

About 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride

3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 119391413) has the molecular formula C16H26ClN5O5S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID119391413
Molecular FormulaC16H26ClN5O5S
Molecular Weight435.93 g/mol
Exact Mass435.13
IUPAC Name3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCCN1CCNCC1
InChIInChI=1S/C16H25N5O5S.ClH/c22-16(18-7-1-11-20-12-9-17-10-13-20)6-8-19-27(25,26)15-4-2-14(3-5-15)21(23)24;/h2-5,17,19H,1,6-13H2,(H,18,22);1H
InChIKeyGDSFQGGZORJQNT-UHFFFAOYSA-N
XLogP0.10
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
N-[3-(methylamino)propyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 119430375
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683
3-[4-(methylsulfamoyl)phenyl]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393763
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 119391413) is 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCCN1CCNCC1.
What is the InChIKey of 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is GDSFQGGZORJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S.ClH/c22-16(18-7-1-11-20-12-9-17-10-13-20)6-8-19-27(25,26)15-4-2-14(3-5-15)21(23)24;/h2-5,17,19H,1,6-13H2,(H,18,22);1H.
What are the key properties of 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 435.93 g/mol, XLogP of 0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 119391413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).