3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride

C16H25ClN4O5S — CID 119555842

IUPAC3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCC1CCCNC1
InChIInChI=1S/C16H24N4O5S.ClH/c21-16(18-10-7-13-2-1-9-17-12-13)8-11-19-26(24,25)15-5-3-14(4-6-15)20(22)23;/h3-6,13,17,19H,1-2,7-12H2,(H,18,21);1H
InChIKeyKIDNYYATQNEQFJ-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.19
Rot. Bonds9

About 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride

3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride (PubChem CID 119555842) has the molecular formula C16H25ClN4O5S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
PubChem CID119555842
Molecular FormulaC16H25ClN4O5S
Molecular Weight420.92 g/mol
Exact Mass420.12
IUPAC Name3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCC1CCCNC1
InChIInChI=1S/C16H24N4O5S.ClH/c21-16(18-10-7-13-2-1-9-17-12-13)8-11-19-26(24,25)15-5-3-14(4-6-15)20(22)23;/h3-6,13,17,19H,1-2,7-12H2,(H,18,21);1H
InChIKeyKIDNYYATQNEQFJ-UHFFFAOYSA-N
XLogP1.19
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.19
H-Bond Donors ≤ 53
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

3-[(4-nitrophenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119425175
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
N-(2-piperidin-3-ylethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119558546
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558527
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
1-(3-nitrophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628892

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride (CID 119555842) is 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride is Cl.O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCCC1CCCNC1.
What is the InChIKey of 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
The InChIKey is KIDNYYATQNEQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S.ClH/c21-16(18-10-7-13-2-1-9-17-12-13)8-11-19-26(24,25)15-5-3-14(4-6-15)20(22)23;/h3-6,13,17,19H,1-2,7-12H2,(H,18,21);1H.
What are the key properties of 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride?
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119555842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).