4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide

C15H17N3O5S — CID 9186192

IUPAC4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
SMILESCOCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5S/c1-23-10-9-16-14-8-7-13(11-15(14)18(19)20)24(21,22)17-12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3
InChIKeySMFPHJXHFDVLQE-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.45
Rot. Bonds8

About 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide

4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9186192) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9186192
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
SMILESCOCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5S/c1-23-10-9-16-14-8-7-13(11-15(14)18(19)20)24(21,22)17-12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3
InChIKeySMFPHJXHFDVLQE-UHFFFAOYSA-N
XLogP2.45
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate
CID 4215032

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide (CID 9186192) is 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide is COCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is SMFPHJXHFDVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-23-10-9-16-14-8-7-13(11-15(14)18(19)20)24(21,22)17-12-5-3-2-4-6-12/h2-8,11,16-17H,9-10H2,1H3.
What are the key properties of 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide?
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 351.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9186192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).