4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide

C22H21N3O6S — CID 26451632

IUPAC4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H21N3O6S/c1-14-4-10-19(12-15(14)2)32(29,30)24(3)17-6-8-18(9-7-17)31-21-11-5-16(22(23)26)13-20(21)25(27)28/h4-13H,1-3H3,(H2,23,26)
InChIKeyWIFKVZRQGYSTCD-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.93
Rot. Bonds7

About 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide

4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide (PubChem CID 26451632) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
PubChem CID26451632
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H21N3O6S/c1-14-4-10-19(12-15(14)2)32(29,30)24(3)17-6-8-18(9-7-17)31-21-11-5-16(22(23)26)13-20(21)25(27)28/h4-13H,1-3H3,(H2,23,26)
InChIKeyWIFKVZRQGYSTCD-UHFFFAOYSA-N
XLogP3.93
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
CID 27816378
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
ethane;4-methyl-3-nitrobenzamide
CID 143806264
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
3-[4-(methylamino)phenoxy]-4-nitrobenzamide
CID 82992355
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide?
The IUPAC name of 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide (CID 26451632) is 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide?
The canonical SMILES for 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cc1C.
What is the InChIKey of 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide?
The InChIKey is WIFKVZRQGYSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-14-4-10-19(12-15(14)2)32(29,30)24(3)17-6-8-18(9-7-17)31-21-11-5-16(22(23)26)13-20(21)25(27)28/h4-13H,1-3H3,(H2,23,26).
What are the key properties of 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide?
4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide has a molecular weight of 455.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide is sourced from PubChem (CID 26451632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).