N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide

C23H24N2O6S — CID 3676568

IUPACN-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCCCCO)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H24N2O6S/c26-15-6-2-1-5-14-24(23(27)20-10-7-11-21(16-20)25(28)29)32(30,31)22-13-12-18-8-3-4-9-19(18)17-22/h3-4,7-13,16-17,26H,1-2,5-6,14-15H2
InChIKeySJBUZQBZNMATPP-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.13
Rot. Bonds10

About N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide

N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide (PubChem CID 3676568) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide
PubChem CID3676568
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCCCCO)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H24N2O6S/c26-15-6-2-1-5-14-24(23(27)20-10-7-11-21(16-20)25(28)29)32(30,31)22-13-12-18-8-3-4-9-19(18)17-22/h3-4,7-13,16-17,26H,1-2,5-6,14-15H2
InChIKeySJBUZQBZNMATPP-UHFFFAOYSA-N
XLogP4.13
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide (CID 3676568) is N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(CCCCCCO)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide?
The InChIKey is SJBUZQBZNMATPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c26-15-6-2-1-5-14-24(23(27)20-10-7-11-21(16-20)25(28)29)32(30,31)22-13-12-18-8-3-4-9-19(18)17-22/h3-4,7-13,16-17,26H,1-2,5-6,14-15H2.
What are the key properties of N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide?
N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide has a molecular weight of 456.52 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-N-naphthalen-2-ylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 3676568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).