N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide

C26H30N2O5S — CID 24873808

IUPACN-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide
SMILESCc1ccc(C)c(CN(c2ccc([N+](=O)[O-])cc2OCc2ccc(C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O5S/c1-18(2)22-10-8-21(9-11-22)17-33-26-15-24(28(29)30)12-13-25(26)27(34(5,31)32)16-23-14-19(3)6-7-20(23)4/h6-15,18H,16-17H2,1-5H3
InChIKeyONZGSYDZLMJUSP-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.88
Rot. Bonds9

About N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide

N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide (PubChem CID 24873808) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide
PubChem CID24873808
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide
SMILESCc1ccc(C)c(CN(c2ccc([N+](=O)[O-])cc2OCc2ccc(C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O5S/c1-18(2)22-10-8-21(9-11-22)17-33-26-15-24(28(29)30)12-13-25(26)27(34(5,31)32)16-23-14-19(3)6-7-20(23)4/h6-15,18H,16-17H2,1-5H3
InChIKeyONZGSYDZLMJUSP-UHFFFAOYSA-N
XLogP5.88
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
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

CID 24873741
CID 24873741
CID 11493892
CID 11493892
CID 16124989
CID 16124989
CID 16125062
CID 16125062
CID 16125119
CID 16125119
CID 16125176
CID 16125176
CID 16125181
CID 16125181
CID 16125182
CID 16125182
CID 16125317
CID 16125317
CID 16125320
CID 16125320
CID 16125321
CID 16125321
CID 11653632
CID 11653632

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide (CID 24873808) is N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide is Cc1ccc(C)c(CN(c2ccc([N+](=O)[O-])cc2OCc2ccc(C(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide?
The InChIKey is ONZGSYDZLMJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-18(2)22-10-8-21(9-11-22)17-33-26-15-24(28(29)30)12-13-25(26)27(34(5,31)32)16-23-14-19(3)6-7-20(23)4/h6-15,18H,16-17H2,1-5H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide?
N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide has a molecular weight of 482.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 24873808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).