N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide

C26H29FN4O7S — CID 4103052

IUPACN-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CN(CCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C26H29FN4O7S/c27-22-5-3-21(4-6-22)18-29(19-24-2-1-15-38-24)26(32)20-30(12-11-28-13-16-37-17-14-28)39(35,36)25-9-7-23(8-10-25)31(33)34/h1-10,15H,11-14,16-20H2
InChIKeyMYTQBGGONYAVRA-UHFFFAOYSA-N
MW560.60 g/mol
LogP2.88
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide

N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide (PubChem CID 4103052) has the molecular formula C26H29FN4O7S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide
PubChem CID4103052
Molecular FormulaC26H29FN4O7S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CN(CCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C26H29FN4O7S/c27-22-5-3-21(4-6-22)18-29(19-24-2-1-15-38-24)26(32)20-30(12-11-28-13-16-37-17-14-28)39(35,36)25-9-7-23(8-10-25)31(33)34/h1-10,15H,11-14,16-20H2
InChIKeyMYTQBGGONYAVRA-UHFFFAOYSA-N
XLogP2.88
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4585823
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174409
2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4078302
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5244604
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 4249188
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4315085
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031857
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4102871
2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773228
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42773545
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 5172086
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 5244602

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide (CID 4103052) is N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide is O=C(CN(CCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)Cc1ccco1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is MYTQBGGONYAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O7S/c27-22-5-3-21(4-6-22)18-29(19-24-2-1-15-38-24)26(32)20-30(12-11-28-13-16-37-17-14-28)39(35,36)25-9-7-23(8-10-25)31(33)34/h1-10,15H,11-14,16-20H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide?
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 560.60 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 4103052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).