3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide

C19H16N2O5S — CID 2887128

IUPAC3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C19H16N2O5S/c22-21(23)17-7-4-8-19(13-17)27(24,25)20-16-9-11-18(12-10-16)26-14-15-5-2-1-3-6-15/h1-13,20H,14H2
InChIKeyAKBNWHSUKZZAPS-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.97
Rot. Bonds7

About 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide

3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide (PubChem CID 2887128) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
PubChem CID2887128
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C19H16N2O5S/c22-21(23)17-7-4-8-19(13-17)27(24,25)20-16-9-11-18(12-10-16)26-14-15-5-2-1-3-6-15/h1-13,20H,14H2
InChIKeyAKBNWHSUKZZAPS-UHFFFAOYSA-N
XLogP3.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.97
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

4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 70194773
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517374
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide (CID 2887128) is 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide?
The InChIKey is AKBNWHSUKZZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-21(23)17-7-4-8-19(13-17)27(24,25)20-16-9-11-18(12-10-16)26-14-15-5-2-1-3-6-15/h1-13,20H,14H2.
What are the key properties of 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide?
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide has a molecular weight of 384.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2887128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).