methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate

C16H18N2O4S — CID 154726937

IUPACmethyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc2c(N(C)C)cccc2c1
InChIInChI=1S/C16H18N2O4S/c1-17(2)14-6-4-5-11-9-12(7-8-13(11)14)23(20,21)18-10-15(18)16(19)22-3/h4-9,15H,10H2,1-3H3
InChIKeyUUORFJDWSMFMIS-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.45
Rot. Bonds4

About methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate

methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate (PubChem CID 154726937) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
PubChem CID154726937
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc2c(N(C)C)cccc2c1
InChIInChI=1S/C16H18N2O4S/c1-17(2)14-6-4-5-11-9-12(7-8-13(11)14)23(20,21)18-10-15(18)16(19)22-3/h4-9,15H,10H2,1-3H3
InChIKeyUUORFJDWSMFMIS-UHFFFAOYSA-N
XLogP1.45
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
CID 166643397
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]acetic acid
CID 67792983
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
[(2S,4S)-1-(5-aminonaphthalen-2-yl)sulfonyl-4-methoxypyrrolidin-2-yl]methanol
CID 138015263
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
(3R)-3-amino-1-[8-(dimethylamino)naphthalen-2-yl]sulfonylazetidin-2-one
CID 175298564

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate (CID 154726937) is methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)(=O)c1ccc2c(N(C)C)cccc2c1.
What is the InChIKey of methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate?
The InChIKey is UUORFJDWSMFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-17(2)14-6-4-5-11-9-12(7-8-13(11)14)23(20,21)18-10-15(18)16(19)22-3/h4-9,15H,10H2,1-3H3.
What are the key properties of methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate?
methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 154726937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).