4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide

C18H21N3O5S — CID 26966142

IUPAC4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S/c1-13-11-14(20-9-3-4-10-20)5-7-16(13)19-27(24,25)15-6-8-18(26-2)17(12-15)21(22)23/h5-8,11-12,19H,3-4,9-10H2,1-2H3
InChIKeyCELYRKMCLBBHEF-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.31
Rot. Bonds6

About 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide

4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 26966142) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
PubChem CID26966142
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S/c1-13-11-14(20-9-3-4-10-20)5-7-16(13)19-27(24,25)15-6-8-18(26-2)17(12-15)21(22)23/h5-8,11-12,19H,3-4,9-10H2,1-2H3
InChIKeyCELYRKMCLBBHEF-UHFFFAOYSA-N
XLogP3.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
4-fluoro-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359709
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
CID 49370784

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide (CID 26966142) is 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is CELYRKMCLBBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-11-14(20-9-3-4-10-20)5-7-16(13)19-27(24,25)15-6-8-18(26-2)17(12-15)21(22)23/h5-8,11-12,19H,3-4,9-10H2,1-2H3.
What are the key properties of 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide?
4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26966142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).