4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide

C18H20N2O5S — CID 27450259

IUPAC4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C18H20N2O5S/c21-20(22)16-6-8-17(9-7-16)26(23,24)19-14-18(10-12-25-13-11-18)15-4-2-1-3-5-15/h1-9,19H,10-14H2
InChIKeyBXVPLFNTSQEDKF-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.62
Rot. Bonds6

About 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide

4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 27450259) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID27450259
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C18H20N2O5S/c21-20(22)16-6-8-17(9-7-16)26(23,24)19-14-18(10-12-25-13-11-18)15-4-2-1-3-5-15/h1-9,19H,10-14H2
InChIKeyBXVPLFNTSQEDKF-UHFFFAOYSA-N
XLogP2.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.62
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

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450272
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959754
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709
4-fluoro-N-[(4-thiophen-2-yloxan-4-yl)methyl]benzenesulfonamide
CID 30944280
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
3-ethyl-2-oxo-N-[(4-phenyloxan-4-yl)methyl]-1,3-benzoxazole-6-sulfonamide
CID 16673809
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide
CID 86879570

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide (CID 27450259) is 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1.
What is the InChIKey of 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is BXVPLFNTSQEDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c21-20(22)16-6-8-17(9-7-16)26(23,24)19-14-18(10-12-25-13-11-18)15-4-2-1-3-5-15/h1-9,19H,10-14H2.
What are the key properties of 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 27450259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).