4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

C19H21N3O6S — CID 55906632

IUPAC4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6S/c1-28-18-8-7-16(12-17(18)22(24)25)29(26,27)20-13-14-5-4-6-15(11-14)19(23)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3
InChIKeyAPAYYYAMDJSUFE-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.32
Rot. Bonds7

About 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 55906632) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID55906632
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6S/c1-28-18-8-7-16(12-17(18)22(24)25)29(26,27)20-13-14-5-4-6-15(11-14)19(23)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3
InChIKeyAPAYYYAMDJSUFE-UHFFFAOYSA-N
XLogP2.32
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
2,3,5,6-tetramethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906508
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16962865
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
3-[(3-acetylphenyl)sulfonylamino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 46467072
3-[(4-acetylphenyl)sulfonylamino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 55722130
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 109064852
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 55906632) is 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is APAYYYAMDJSUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-28-18-8-7-16(12-17(18)22(24)25)29(26,27)20-13-14-5-4-6-15(11-14)19(23)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 55906632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).