2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

C20H19N3O5S — CID 9186751

IUPAC2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-28-19-10-6-5-9-17(19)22-29(26,27)20-13-16(23(24)25)11-12-18(20)21-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3
InChIKeyGWQRVEOWYMBPNO-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.02
Rot. Bonds8

About 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 9186751) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID9186751
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-28-19-10-6-5-9-17(19)22-29(26,27)20-13-16(23(24)25)11-12-18(20)21-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3
InChIKeyGWQRVEOWYMBPNO-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

2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 31663976
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
2-[(4-hydroxycyclohexyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18206343
N-(2-methoxyphenyl)-5-nitro-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3373786
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-[butyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18074929
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 9186751) is 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is GWQRVEOWYMBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-28-19-10-6-5-9-17(19)22-29(26,27)20-13-16(23(24)25)11-12-18(20)21-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3.
What are the key properties of 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide 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 2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 9186751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).