N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide

C20H19N3O7S — CID 26488487

IUPACN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)o2)c1C
InChIInChI=1S/C20H19N3O7S/c1-13-10-15(23(25)26)11-19(14(13)2)31(27,28)22-21-20(24)18-9-8-17(30-18)12-29-16-6-4-3-5-7-16/h3-11,22H,12H2,1-2H3,(H,21,24)
InChIKeyOLMNKZYPBWSKKA-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.01
Rot. Bonds8

About N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide

N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide (PubChem CID 26488487) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide
PubChem CID26488487
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC NameN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)o2)c1C
InChIInChI=1S/C20H19N3O7S/c1-13-10-15(23(25)26)11-19(14(13)2)31(27,28)22-21-20(24)18-9-8-17(30-18)12-29-16-6-4-3-5-7-16/h3-11,22H,12H2,1-2H3,(H,21,24)
InChIKeyOLMNKZYPBWSKKA-UHFFFAOYSA-N
XLogP3.01
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.01
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

N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2,5-dimethylfuran-3-carbohydrazide
CID 26487286
N'-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrazine-2-carbohydrazide
CID 24622020
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-(3-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
N'-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 24602660
N'-[2-(2-methylphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 18204877
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
CID 19455063

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide?
The IUPAC name of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide (CID 26488487) is N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide?
The canonical SMILES for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)o2)c1C.
What is the InChIKey of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide?
The InChIKey is OLMNKZYPBWSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-13-10-15(23(25)26)11-19(14(13)2)31(27,28)22-21-20(24)18-9-8-17(30-18)12-29-16-6-4-3-5-7-16/h3-11,22H,12H2,1-2H3,(H,21,24).
What are the key properties of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide?
N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide has a molecular weight of 445.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-5-(phenoxymethyl)furan-2-carbohydrazide is sourced from PubChem (CID 26488487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).