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

C21H20N2O6S — CID 46022697

IUPACN-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N(Cc2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O6S/c1-28-19-10-6-17(7-11-19)22(15-16-4-3-5-20(14-16)29-2)30(26,27)21-12-8-18(9-13-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyQJYXUSIFEGTBNN-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.01
Rot. Bonds8

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

N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 46022697) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID46022697
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC NameN-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N(Cc2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O6S/c1-28-19-10-6-17(7-11-19)22(15-16-4-3-5-20(14-16)29-2)30(26,27)21-12-8-18(9-13-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyQJYXUSIFEGTBNN-UHFFFAOYSA-N
XLogP4.01
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200949
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154237
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125059513

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide (CID 46022697) is N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide is COc1ccc(N(Cc2cccc(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is QJYXUSIFEGTBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-28-19-10-6-17(7-11-19)22(15-16-4-3-5-20(14-16)29-2)30(26,27)21-12-8-18(9-13-21)23(24)25/h3-14H,15H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46022697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).