N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide

C22H22N2O5S — CID 42841842

IUPACN-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1cccc(C(C)N(c2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22N2O5S/c1-16-10-12-19(13-11-16)23(17(2)18-6-4-8-21(14-18)29-3)30(27,28)22-9-5-7-20(15-22)24(25)26/h4-15,17H,1-3H3
InChIKeyGRDNXEKTHMSTHU-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.87
Rot. Bonds7

About N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide

N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 42841842) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID42841842
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1cccc(C(C)N(c2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22N2O5S/c1-16-10-12-19(13-11-16)23(17(2)18-6-4-8-21(14-18)29-3)30(27,28)22-9-5-7-20(15-22)24(25)26/h4-15,17H,1-3H3
InChIKeyGRDNXEKTHMSTHU-UHFFFAOYSA-N
XLogP4.87
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.87
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

N-(4-methoxyphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207326
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207234
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207328
3-methoxy-N-[1-(3-methoxyphenyl)ethyl]-N-phenylbenzenesulfonamide
CID 42842051
N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93179193
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 93207373
3-methoxy-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023170
N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 93207315

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide (CID 42841842) is N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide is COc1cccc(C(C)N(c2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is GRDNXEKTHMSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-10-12-19(13-11-16)23(17(2)18-6-4-8-21(14-18)29-3)30(27,28)22-9-5-7-20(15-22)24(25)26/h4-15,17H,1-3H3.
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42841842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).