4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide

C21H20N2O4S — CID 2876974

IUPAC4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-15-8-13-20(14-21(15)23(24)25)28(26,27)22-16(2)17-9-11-19(12-10-17)18-6-4-3-5-7-18/h3-14,16,22H,1-2H3
InChIKeyRHABBXRPWCSIIE-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.61
Rot. Bonds6

About 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide

4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide (PubChem CID 2876974) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
PubChem CID2876974
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-15-8-13-20(14-21(15)23(24)25)28(26,27)22-16(2)17-9-11-19(12-10-17)18-6-4-3-5-7-18/h3-14,16,22H,1-2H3
InChIKeyRHABBXRPWCSIIE-UHFFFAOYSA-N
XLogP4.61
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide (CID 2876974) is 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide?
The InChIKey is RHABBXRPWCSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-8-13-20(14-21(15)23(24)25)28(26,27)22-16(2)17-9-11-19(12-10-17)18-6-4-3-5-7-18/h3-14,16,22H,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide?
4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).