3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

C21H21N3O7S — CID 4965232

IUPAC3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H21N3O7S/c1-14-7-9-17(31-14)13-23(2)21(25)15-5-4-6-18(11-15)32(28,29)22-19-12-16(24(26)27)8-10-20(19)30-3/h4-12,22H,13H2,1-3H3
InChIKeyZSQRYEHEVVPCBK-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.58
Rot. Bonds8

About 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 4965232) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID4965232
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H21N3O7S/c1-14-7-9-17(31-14)13-23(2)21(25)15-5-4-6-18(11-15)32(28,29)22-19-12-16(24(26)27)8-10-20(19)30-3/h4-12,22H,13H2,1-3H3
InChIKeyZSQRYEHEVVPCBK-UHFFFAOYSA-N
XLogP3.58
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

3-[(2-chlorophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 4807457
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
3-[(4-bromophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 17479896
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 38551118
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4853346
N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 39731277
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
3-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 31150760
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 4965232) is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)o2)c1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is ZSQRYEHEVVPCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-14-7-9-17(31-14)13-23(2)21(25)15-5-4-6-18(11-15)32(28,29)22-19-12-16(24(26)27)8-10-20(19)30-3/h4-12,22H,13H2,1-3H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 459.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 4965232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).