N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

C28H25F3N2O4S — CID 67083660

IUPACN-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCCc2cccc(C(F)(F)F)c2)CCc2cccc3ccccc23)cc1
InChIInChI=1S/C28H25F3N2O4S/c29-28(30,31)24-11-3-6-21(20-24)7-5-18-32(38(36,37)26-15-13-25(14-16-26)33(34)35)19-17-23-10-4-9-22-8-1-2-12-27(22)23/h1-4,6,8-16,20H,5,7,17-19H2
InChIKeyQMSWXJQAVXOLON-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.63
Rot. Bonds10

About N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (PubChem CID 67083660) has the molecular formula C28H25F3N2O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
PubChem CID67083660
Molecular FormulaC28H25F3N2O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC NameN-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCCc2cccc(C(F)(F)F)c2)CCc2cccc3ccccc23)cc1
InChIInChI=1S/C28H25F3N2O4S/c29-28(30,31)24-11-3-6-21(20-24)7-5-18-32(38(36,37)26-15-13-25(14-16-26)33(34)35)19-17-23-10-4-9-22-8-1-2-12-27(22)23/h1-4,6,8-16,20H,5,7,17-19H2
InChIKeyQMSWXJQAVXOLON-UHFFFAOYSA-N
XLogP6.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(naphthalen-1-ylmethyl)-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 87397781
N-(naphthalen-1-ylmethyl)-N-phosphanyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 123366588
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4084538
N-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 135159119
N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
N-[(2-methylnaphthalen-1-yl)methyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]hydroxylamine
CID 171924027
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796

Frequently Asked Questions

What is the IUPAC name of N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The IUPAC name of N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (CID 67083660) is N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCc2cccc(C(F)(F)F)c2)CCc2cccc3ccccc23)cc1.
What is the InChIKey of N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The InChIKey is QMSWXJQAVXOLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4S/c29-28(30,31)24-11-3-6-21(20-24)7-5-18-32(38(36,37)26-15-13-25(14-16-26)33(34)35)19-17-23-10-4-9-22-8-1-2-12-27(22)23/h1-4,6,8-16,20H,5,7,17-19H2.
What are the key properties of N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide has a molecular weight of 542.58 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-1-ylethyl)-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 67083660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).