benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate

C21H19N3O7S — CID 24809149

IUPACbenzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate
SMILESC#C[C@@]1(C)[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O7S/c1-3-21(2)19(20(26)22-13-18(25)31-14-15-9-5-4-6-10-15)23(21)32(29,30)17-12-8-7-11-16(17)24(27)28/h1,4-12,19H,13-14H2,2H3,(H,22,26)/t19-,21+,23?/m1/s1
InChIKeyXVRDBRRYMNIMMM-SZUFIYSYSA-N
MW457.46 g/mol
LogP1.22
Rot. Bonds8

About benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate

benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate (PubChem CID 24809149) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate
PubChem CID24809149
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Namebenzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate
SMILESC#C[C@@]1(C)[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O7S/c1-3-21(2)19(20(26)22-13-18(25)31-14-15-9-5-4-6-10-15)23(21)32(29,30)17-12-8-7-11-16(17)24(27)28/h1,4-12,19H,13-14H2,2H3,(H,22,26)/t19-,21+,23?/m1/s1
InChIKeyXVRDBRRYMNIMMM-SZUFIYSYSA-N
XLogP1.22
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate (CID 24809149) is benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate is C#C[C@@]1(C)[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate?
The InChIKey is XVRDBRRYMNIMMM-SZUFIYSYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-3-21(2)19(20(26)22-13-18(25)31-14-15-9-5-4-6-10-15)23(21)32(29,30)17-12-8-7-11-16(17)24(27)28/h1,4-12,19H,13-14H2,2H3,(H,22,26)/t19-,21+,23?/m1/s1.
What are the key properties of benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate?
benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate has a molecular weight of 457.46 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,3S)-3-ethynyl-3-methyl-1-(2-nitrophenyl)sulfonylaziridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 24809149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).