N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide

C24H23N5O6S — CID 165437335

IUPACN-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C24H23N5O6S/c1-17-3-10-22(11-4-17)36(32,33)25-14-18-5-12-23(24(13-18)34-2)35-16-19-15-28(27-26-19)20-6-8-21(9-7-20)29(30)31/h3-13,15,25H,14,16H2,1-2H3
InChIKeyLWQBGDAXKKUCGH-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.55
Rot. Bonds10

About N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide

N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 165437335) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID165437335
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC NameN-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C24H23N5O6S/c1-17-3-10-22(11-4-17)36(32,33)25-14-18-5-12-23(24(13-18)34-2)35-16-19-15-28(27-26-19)20-6-8-21(9-7-20)29(30)31/h3-13,15,25H,14,16H2,1-2H3
InChIKeyLWQBGDAXKKUCGH-UHFFFAOYSA-N
XLogP3.55
TPSA138.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
CID 155807368
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 87033023
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
4-methoxy-3-methyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 122276037
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
(E)-N-[[3-methoxy-4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]-3-phenylprop-2-enamide
CID 164889048
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 24792691
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide (CID 165437335) is N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide is COc1cc(CNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is LWQBGDAXKKUCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-17-3-10-22(11-4-17)36(32,33)25-14-18-5-12-23(24(13-18)34-2)35-16-19-15-28(27-26-19)20-6-8-21(9-7-20)29(30)31/h3-13,15,25H,14,16H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 509.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 165437335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).