4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide

C14H18N4O5S — CID 55819839

IUPAC4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-11-15-7-9-17(11)8-3-6-16-24(21,22)12-4-5-14(23-2)13(10-12)18(19)20/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyPPTQJJZGOHDMHV-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.48
Rot. Bonds8

About 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide

4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide (PubChem CID 55819839) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
PubChem CID55819839
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-11-15-7-9-17(11)8-3-6-16-24(21,22)12-4-5-14(23-2)13(10-12)18(19)20/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyPPTQJJZGOHDMHV-UHFFFAOYSA-N
XLogP1.48
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986
N-cyclopropyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanamide
CID 9165497
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide (CID 55819839) is 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2ccnc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide?
The InChIKey is PPTQJJZGOHDMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-11-15-7-9-17(11)8-3-6-16-24(21,22)12-4-5-14(23-2)13(10-12)18(19)20/h4-5,7,9-10,16H,3,6,8H2,1-2H3.
What are the key properties of 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide?
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55819839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).