N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide

C20H18N2O5S — CID 139253973

IUPACN-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H18N2O5S/c1-14-6-9-18(10-7-14)28(25,26)21-20-13-16(22(23)24)8-11-19(20)15-4-3-5-17(12-15)27-2/h3-13,21H,1-2H3
InChIKeyZTGASYNGFKAKOW-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.38
Rot. Bonds6

About N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide

N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide (PubChem CID 139253973) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
PubChem CID139253973
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H18N2O5S/c1-14-6-9-18(10-7-14)28(25,26)21-20-13-16(22(23)24)8-11-19(20)15-4-3-5-17(12-15)27-2/h3-13,21H,1-2H3
InChIKeyZTGASYNGFKAKOW-UHFFFAOYSA-N
XLogP4.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-[4-chloro-2-(3-methoxyphenyl)phenyl]-4-methylbenzenesulfonamide
CID 135075139
4-bromo-N-[2-(3-methoxyphenyl)phenyl]benzenesulfonamide
CID 135086781
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
CID 3127937

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide (CID 139253973) is N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide is COc1cccc(-c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The InChIKey is ZTGASYNGFKAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-14-6-9-18(10-7-14)28(25,26)21-20-13-16(22(23)24)8-11-19(20)15-4-3-5-17(12-15)27-2/h3-13,21H,1-2H3.
What are the key properties of N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide?
N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139253973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).