N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C25H19N3O7S — CID 19446358

IUPACN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19N3O7S/c1-16-6-9-20(10-7-16)36-21-13-17(12-18(14-21)27(30)31)26-25(29)24-11-8-19(35-24)15-34-23-5-3-2-4-22(23)28(32)33/h2-14H,15H2,1H3,(H,26,29)
InChIKeyUWRXXIRLRHWWTP-UHFFFAOYSA-N
MW505.51 g/mol
LogP6.39
Rot. Bonds9

About N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19446358) has the molecular formula C25H19N3O7S and a molecular weight of 505.51 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19446358
Molecular FormulaC25H19N3O7S
Molecular Weight505.51 g/mol
Exact Mass505.09
IUPAC NameN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19N3O7S/c1-16-6-9-20(10-7-16)36-21-13-17(12-18(14-21)27(30)31)26-25(29)24-11-8-19(35-24)15-34-23-5-3-2-4-22(23)28(32)33/h2-14H,15H2,1H3,(H,26,29)
InChIKeyUWRXXIRLRHWWTP-UHFFFAOYSA-N
XLogP6.39
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
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

5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide
CID 19415309
N-(3-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461714
5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
CID 19455063
N-(3-methoxy-5-nitrophenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412890
5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19450327
5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
N-(1,3-dimethylpyrazol-4-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346038

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19446358) is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is UWRXXIRLRHWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7S/c1-16-6-9-20(10-7-16)36-21-13-17(12-18(14-21)27(30)31)26-25(29)24-11-8-19(35-24)15-34-23-5-3-2-4-22(23)28(32)33/h2-14H,15H2,1H3,(H,26,29).
What are the key properties of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).