3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide

C14H13ClN2O5S — CID 87033023

IUPAC3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C14H13ClN2O5S/c1-22-14-7-6-12(8-13(14)15)23(20,21)16-9-10-2-4-11(5-3-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVSTCWYNAZVZPLI-UHFFFAOYSA-N
MW356.79 g/mol
LogP2.74
Rot. Bonds6

About 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide

3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 87033023) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
PubChem CID87033023
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C14H13ClN2O5S/c1-22-14-7-6-12(8-13(14)15)23(20,21)16-9-10-2-4-11(5-3-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVSTCWYNAZVZPLI-UHFFFAOYSA-N
XLogP2.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
CID 141131546
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide (CID 87033023) is 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is VSTCWYNAZVZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-22-14-7-6-12(8-13(14)15)23(20,21)16-9-10-2-4-11(5-3-10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 356.79 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 87033023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).