4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide

C14H12ClN3O7S — CID 108782853

IUPAC4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide
SMILESCC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C14H12ClN3O7S/c1-6(19)11-7(2)25-14(12(11)13(16)20)17-26(23,24)8-3-4-9(15)10(5-8)18(21)22/h3-5,17H,1-2H3,(H2,16,20)
InChIKeyHEOMNZCAFPFWGW-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.25
Rot. Bonds6

About 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide

4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide (PubChem CID 108782853) has the molecular formula C14H12ClN3O7S and a molecular weight of 401.78 g/mol. Its IUPAC name is 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide.

Molecular Properties

Compound Name4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide
PubChem CID108782853
Molecular FormulaC14H12ClN3O7S
Molecular Weight401.78 g/mol
Exact Mass401.01
IUPAC Name4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide
SMILESCC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C14H12ClN3O7S/c1-6(19)11-7(2)25-14(12(11)13(16)20)17-26(23,24)8-3-4-9(15)10(5-8)18(21)22/h3-5,17H,1-2H3,(H2,16,20)
InChIKeyHEOMNZCAFPFWGW-UHFFFAOYSA-N
XLogP2.25
TPSA162.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-acetyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]furan-3-carboxamide
CID 108782851
4-acetyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-5-methylfuran-3-carboxamide
CID 108782861
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809
4-acetyl-2-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-5-methylfuran-3-carboxamide
CID 108782846
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide?
The IUPAC name of 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide (CID 108782853) is 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide.
What is the SMILES notation for 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide?
The canonical SMILES for 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide is CC(=O)c1c(C)oc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C(N)=O.
What is the InChIKey of 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide?
The InChIKey is HEOMNZCAFPFWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O7S/c1-6(19)11-7(2)25-14(12(11)13(16)20)17-26(23,24)8-3-4-9(15)10(5-8)18(21)22/h3-5,17H,1-2H3,(H2,16,20).
What are the key properties of 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide?
4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide has a molecular weight of 401.78 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methylfuran-3-carboxamide is sourced from PubChem (CID 108782853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).