N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide

C17H21N3O5S — CID 119124839

IUPACN-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CNCCNS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5S/c1-13-3-6-15(7-4-13)26(23,24)19-10-9-18-12-14-5-8-17(25-2)16(11-14)20(21)22/h3-8,11,18-19H,9-10,12H2,1-2H3
InChIKeyZJXXNNILLLVVQL-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.98
Rot. Bonds9

About N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide

N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 119124839) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
PubChem CID119124839
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CNCCNS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5S/c1-13-3-6-15(7-4-13)26(23,24)19-10-9-18-12-14-5-8-17(25-2)16(11-14)20(21)22/h3-8,11,18-19H,9-10,12H2,1-2H3
InChIKeyZJXXNNILLLVVQL-UHFFFAOYSA-N
XLogP1.98
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.98
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

N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 119973555
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
CID 119121981
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide (CID 119124839) is N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide is COc1ccc(CNCCNS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZJXXNNILLLVVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-13-3-6-15(7-4-13)26(23,24)19-10-9-18-12-14-5-8-17(25-2)16(11-14)20(21)22/h3-8,11,18-19H,9-10,12H2,1-2H3.
What are the key properties of N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 119124839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).