N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide

C21H20N2O4S — CID 46022749

IUPACN-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(CN(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-16-5-3-7-18(13-16)15-22(20-8-4-6-17(2)14-20)28(26,27)21-11-9-19(10-12-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyVYTCFPFBOMOXRL-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.61
Rot. Bonds6

About N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide

N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 46022749) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID46022749
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(CN(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-16-5-3-7-18(13-16)15-22(20-8-4-6-17(2)14-20)28(26,27)21-11-9-19(10-12-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyVYTCFPFBOMOXRL-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
N-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022495
N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 46022451
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-(3,4-dimethoxyphenyl)-4-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 46022202
N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022689
N-(4-fluorophenyl)-3-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 42842072
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686057
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656840
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551330
N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46021875

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide (CID 46022749) is N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide is Cc1cccc(CN(c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is VYTCFPFBOMOXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-16-5-3-7-18(13-16)15-22(20-8-4-6-17(2)14-20)28(26,27)21-11-9-19(10-12-21)23(24)25/h3-14H,15H2,1-2H3.
What are the key properties of N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46022749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).