1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one

C27H31NO3S — CID 85172515

IUPAC1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1C(c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31NO3S/c1-2-3-4-5-6-10-17-25(29)27-26(23-19-18-21-13-11-12-14-22(21)20-23)28(27)32(30,31)24-15-8-7-9-16-24/h7-9,11-16,18-20,26-27H,2-6,10,17H2,1H3
InChIKeyPPDYVHMULBKXCF-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.27
Rot. Bonds11

About 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one

1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one (PubChem CID 85172515) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one
PubChem CID85172515
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1C(c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31NO3S/c1-2-3-4-5-6-10-17-25(29)27-26(23-19-18-21-13-11-12-14-22(21)20-23)28(27)32(30,31)24-15-8-7-9-16-24/h7-9,11-16,18-20,26-27H,2-6,10,17H2,1H3
InChIKeyPPDYVHMULBKXCF-UHFFFAOYSA-N
XLogP6.27
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
benzenesulfonic acid;nonane
CID 158294552
benzenesulfonyl docosanoate
CID 140514307
2-[dodecanoyl(naphthalen-2-yl)amino]propanoic acid
CID 139753350
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
sodium;benzenesulfonic acid;nonanoate
CID 175280756
N-hexyl-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 32645883
(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
CID 16656376
pyrene;tetradecanoic acid
CID 161467828

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one (CID 85172515) is 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one is CCCCCCCCC(=O)C1C(c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one?
The InChIKey is PPDYVHMULBKXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-2-3-4-5-6-10-17-25(29)27-26(23-19-18-21-13-11-12-14-22(21)20-23)28(27)32(30,31)24-15-8-7-9-16-24/h7-9,11-16,18-20,26-27H,2-6,10,17H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one?
1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one has a molecular weight of 449.62 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one is sourced from PubChem (CID 85172515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).