2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide

C19H21N3O6S — CID 55894867

IUPAC2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(C)c1C(=O)N1CCCC1
InChIInChI=1S/C19H21N3O6S/c1-13-6-5-7-15(18(13)19(23)21-10-3-4-11-21)20-29(26,27)17-9-8-14(22(24)25)12-16(17)28-2/h5-9,12,20H,3-4,10-11H2,1-2H3
InChIKeyRZCPHQFYPNLXRP-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.95
Rot. Bonds6

About 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide

2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 55894867) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID55894867
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(C)c1C(=O)N1CCCC1
InChIInChI=1S/C19H21N3O6S/c1-13-6-5-7-15(18(13)19(23)21-10-3-4-11-21)20-29(26,27)17-9-8-14(22(24)25)12-16(17)28-2/h5-9,12,20H,3-4,10-11H2,1-2H3
InChIKeyRZCPHQFYPNLXRP-UHFFFAOYSA-N
XLogP2.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.95
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

2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55895758
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
3,4-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55894997
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443
N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60533112
N-[3-[(2-methoxy-4-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55880156
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60531704
1-[4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 43002026
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide (CID 55894867) is 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(C)c1C(=O)N1CCCC1.
What is the InChIKey of 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is RZCPHQFYPNLXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-13-6-5-7-15(18(13)19(23)21-10-3-4-11-21)20-29(26,27)17-9-8-14(22(24)25)12-16(17)28-2/h5-9,12,20H,3-4,10-11H2,1-2H3.
What are the key properties of 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide?
2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 55894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).