2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide

C19H24N2O5S — CID 2944751

IUPAC2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(C)C)c(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C19H24N2O5S/c1-13(2)17-8-5-14(3)11-18(17)26-10-9-20-27(24,25)19-12-16(21(22)23)7-6-15(19)4/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyLVUYXBFCWUADJP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.69
Rot. Bonds8

About 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide

2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 2944751) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide
PubChem CID2944751
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(C)C)c(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C19H24N2O5S/c1-13(2)17-8-5-14(3)11-18(17)26-10-9-20-27(24,25)19-12-16(21(22)23)7-6-15(19)4/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyLVUYXBFCWUADJP-UHFFFAOYSA-N
XLogP3.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene
CID 766292
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113102991
4-amino-N-[2-(2,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157900

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide (CID 2944751) is 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide is Cc1ccc(C(C)C)c(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is LVUYXBFCWUADJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-13(2)17-8-5-14(3)11-18(17)26-10-9-20-27(24,25)19-12-16(21(22)23)7-6-15(19)4/h5-8,11-13,20H,9-10H2,1-4H3.
What are the key properties of 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2944751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).