4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

C21H21N3O5S — CID 3953859

IUPAC4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O5S/c1-29-18-9-7-16(8-10-18)13-14-22-20-12-11-19(15-21(20)24(25)26)30(27,28)23-17-5-3-2-4-6-17/h2-12,15,22-23H,13-14H2,1H3
InChIKeyPPWAZXVQVKTGDF-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.06
Rot. Bonds9

About 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 3953859) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID3953859
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O5S/c1-29-18-9-7-16(8-10-18)13-14-22-20-12-11-19(15-21(20)24(25)26)30(27,28)23-17-5-3-2-4-6-17/h2-12,15,22-23H,13-14H2,1H3
InChIKeyPPWAZXVQVKTGDF-UHFFFAOYSA-N
XLogP4.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.06
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-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 3953859) is 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is COc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PPWAZXVQVKTGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-18-9-7-16(8-10-18)13-14-22-20-12-11-19(15-21(20)24(25)26)30(27,28)23-17-5-3-2-4-6-17/h2-12,15,22-23H,13-14H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 3953859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).