N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide

C19H24N2O5S — CID 133186442

IUPACN-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C(C)C
InChIInChI=1S/C19H24N2O5S/c1-12(2)17-11-18(13(3)9-19(17)26-5)14(4)20-27(24,25)16-8-6-7-15(10-16)21(22)23/h6-12,14,20H,1-5H3
InChIKeyBEYZXEHCTOWIQQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.07
Rot. Bonds7

About N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 133186442) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID133186442
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC NameN-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C(C)C
InChIInChI=1S/C19H24N2O5S/c1-12(2)17-11-18(13(3)9-19(17)26-5)14(4)20-27(24,25)16-8-6-7-15(10-16)21(22)23/h6-12,14,20H,1-5H3
InChIKeyBEYZXEHCTOWIQQ-UHFFFAOYSA-N
XLogP4.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 133186440
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 22208876
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125085219
3,4-dimethoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217933
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133186638
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 110724474
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
1-acetyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 133217517

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide (CID 133186442) is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide is COc1cc(C)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C(C)C.
What is the InChIKey of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is BEYZXEHCTOWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12(2)17-11-18(13(3)9-19(17)26-5)14(4)20-27(24,25)16-8-6-7-15(10-16)21(22)23/h6-12,14,20H,1-5H3.
What are the key properties of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide?
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133186442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).