N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide

C21H20N2O4S — CID 46152610

IUPACN-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc(C(C)N(c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-11-13-18(14-12-16)17(2)22(19-7-4-3-5-8-19)28(26,27)21-10-6-9-20(15-21)23(24)25/h3-15,17H,1-2H3
InChIKeyQRRKRXONPJCTNE-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.86
Rot. Bonds6

About N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide

N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 46152610) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID46152610
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc(C(C)N(c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-11-13-18(14-12-16)17(2)22(19-7-4-3-5-8-19)28(26,27)21-10-6-9-20(15-21)23(24)25/h3-15,17H,1-2H3
InChIKeyQRRKRXONPJCTNE-UHFFFAOYSA-N
XLogP4.86
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207328
N-(4-methoxyphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207326
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 93207315
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
3-methoxy-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023170
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
3-fluoro-4-methyl-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023173
4-methoxy-N-(3-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 93179170
3-fluoro-N-(4-methoxyphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023164

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide (CID 46152610) is N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide is Cc1ccc(C(C)N(c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is QRRKRXONPJCTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-16-11-13-18(14-12-16)17(2)22(19-7-4-3-5-8-19)28(26,27)21-10-6-9-20(15-21)23(24)25/h3-15,17H,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide?
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 46152610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).