N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide

C24H25N3O6S — CID 4006078

IUPACN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O6S/c1-3-15-26(34(31,32)23-13-10-21(11-14-23)27(29)30)18-24(28)25(16-20-7-5-4-6-8-20)17-22-12-9-19(2)33-22/h3-14H,1,15-18H2,2H3
InChIKeyZZDCEKJTUYWDEQ-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.90
Rot. Bonds11

About N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide (PubChem CID 4006078) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
PubChem CID4006078
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC NameN-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O6S/c1-3-15-26(34(31,32)23-13-10-21(11-14-23)27(29)30)18-24(28)25(16-20-7-5-4-6-8-20)17-22-12-9-19(2)33-22/h3-14H,1,15-18H2,2H3
InChIKeyZZDCEKJTUYWDEQ-UHFFFAOYSA-N
XLogP3.90
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-benzyl-2-[(4-chlorophenyl)sulfonyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3298683
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 5155914
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773248
N-benzyl-2-[dimethylcarbamoyl(prop-2-enyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3548187
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4218159
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 4289010
N-benzyl-2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5021941
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3634841
2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773228
N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972093
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649754
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4131943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide?
The IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide (CID 4006078) is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide?
The InChIKey is ZZDCEKJTUYWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-3-15-26(34(31,32)23-13-10-21(11-14-23)27(29)30)18-24(28)25(16-20-7-5-4-6-8-20)17-22-12-9-19(2)33-22/h3-14H,1,15-18H2,2H3.
What are the key properties of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide?
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide has a molecular weight of 483.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 4006078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).