2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide

C17H24N4O5S — CID 119752383

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O5S/c22-17(11-12-9-13-1-2-14(10-12)20-13)18-7-8-19-27(25,26)16-5-3-15(4-6-16)21(23)24/h3-6,12-14,19-20H,1-2,7-11H2,(H,18,22)
InChIKeyFHLMMHKVASHWAL-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.91
Rot. Bonds8

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide (PubChem CID 119752383) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
PubChem CID119752383
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O5S/c22-17(11-12-9-13-1-2-14(10-12)20-13)18-7-8-19-27(25,26)16-5-3-15(4-6-16)21(23)24/h3-6,12-14,19-20H,1-2,7-11H2,(H,18,22)
InChIKeyFHLMMHKVASHWAL-UHFFFAOYSA-N
XLogP0.91
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[4-(ethylsulfamoyl)phenyl]methyl]acetamide;hydrochloride
CID 119821871
2-(4-fluorophenyl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 60583708
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-chlorophenyl)sulfonylethyl]acetamide
CID 119725578
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119752364
2-(2-methoxyethylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide;hydrochloride
CID 119752398
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 119706783
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide (CID 119752383) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide is O=C(CC1CC2CCC(C1)N2)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is FHLMMHKVASHWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c22-17(11-12-9-13-1-2-14(10-12)20-13)18-7-8-19-27(25,26)16-5-3-15(4-6-16)21(23)24/h3-6,12-14,19-20H,1-2,7-11H2,(H,18,22).
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 119752383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).