N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide

C18H23N3O5S — CID 34122986

IUPACN-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-20(2)15-8-6-14(7-9-15)5-4-12-19-27(24,25)16-10-11-18(26-3)17(13-16)21(22)23/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyHMLDZZJERWAETC-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.58
Rot. Bonds9

About N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 34122986) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID34122986
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-20(2)15-8-6-14(7-9-15)5-4-12-19-27(24,25)16-10-11-18(26-3)17(13-16)21(22)23/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyHMLDZZJERWAETC-UHFFFAOYSA-N
XLogP2.58
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
CID 16890872
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 16890857
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 3341221

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 34122986) is N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is HMLDZZJERWAETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-20(2)15-8-6-14(7-9-15)5-4-12-19-27(24,25)16-10-11-18(26-3)17(13-16)21(22)23/h6-11,13,19H,4-5,12H2,1-3H3.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 34122986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).