N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide

C25H25N5O7S — CID 73346265

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1OC
InChIInChI=1S/C25H25N5O7S/c1-35-24-12-3-18(15-25(24)36-2)13-14-26-38(33,34)23-10-6-20(7-11-23)29-16-19(27-28-29)17-37-22-8-4-21(5-9-22)30(31)32/h3-12,15-16,26H,13-14,17H2,1-2H3
InChIKeyUSZXNEVVILHLLG-UHFFFAOYSA-N
MW539.57 g/mol
LogP3.29
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 73346265) has the molecular formula C25H25N5O7S and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide
PubChem CID73346265
Molecular FormulaC25H25N5O7S
Molecular Weight539.57 g/mol
Exact Mass539.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1OC
InChIInChI=1S/C25H25N5O7S/c1-35-24-12-3-18(15-25(24)36-2)13-14-26-38(33,34)23-10-6-20(7-11-23)29-16-19(27-28-29)17-37-22-8-4-21(5-9-22)30(31)32/h3-12,15-16,26H,13-14,17H2,1-2H3
InChIKeyUSZXNEVVILHLLG-UHFFFAOYSA-N
XLogP3.29
TPSA147.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide (CID 73346265) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is USZXNEVVILHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7S/c1-35-24-12-3-18(15-25(24)36-2)13-14-26-38(33,34)23-10-6-20(7-11-23)29-16-19(27-28-29)17-37-22-8-4-21(5-9-22)30(31)32/h3-12,15-16,26H,13-14,17H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 539.57 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 73346265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).