4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

C20H19N3O5S — CID 9282022

IUPAC4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5S/c1-28-17-9-7-15(8-10-17)14-21-19-12-11-18(13-20(19)23(24)25)29(26,27)22-16-5-3-2-4-6-16/h2-13,21-22H,14H2,1H3
InChIKeyJIVZWSZUFQGSGG-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.02
Rot. Bonds8

About 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9282022) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9282022
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5S/c1-28-17-9-7-15(8-10-17)14-21-19-12-11-18(13-20(19)23(24)25)29(26,27)22-16-5-3-2-4-6-16/h2-13,21-22H,14H2,1H3
InChIKeyJIVZWSZUFQGSGG-UHFFFAOYSA-N
XLogP4.02
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-methoxy-N-phenylbenzenesulfonamide
CID 835273

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 9282022) is 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is COc1ccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is JIVZWSZUFQGSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-28-17-9-7-15(8-10-17)14-21-19-12-11-18(13-20(19)23(24)25)29(26,27)22-16-5-3-2-4-6-16/h2-13,21-22H,14H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9282022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).