2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine

C23H29N5O6S2 — CID 134984092

IUPAC2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine
SMILESC=C[C@@H]1[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N5O6S2/c1-5-20-21(27(20)36(33,34)19-10-8-18(9-11-19)28(29)30)7-6-12-25-23(24)26-35(31,32)22-16(3)13-15(2)14-17(22)4/h5,8-11,13-14,20-21H,1,6-7,12H2,2-4H3,(H3,24,25,26)/t20-,21+,27?/m1/s1
InChIKeyBZVJEMXKXICFNG-OFTICUHGSA-N
MW535.65 g/mol
LogP2.52
Rot. Bonds10

About 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine

2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine (PubChem CID 134984092) has the molecular formula C23H29N5O6S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine
PubChem CID134984092
Molecular FormulaC23H29N5O6S2
Molecular Weight535.65 g/mol
Exact Mass535.16
IUPAC Name2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine
SMILESC=C[C@@H]1[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N5O6S2/c1-5-20-21(27(20)36(33,34)19-10-8-18(9-11-19)28(29)30)7-6-12-25-23(24)26-35(31,32)22-16(3)13-15(2)14-17(22)4/h5,8-11,13-14,20-21H,1,6-7,12H2,2-4H3,(H3,24,25,26)/t20-,21+,27?/m1/s1
InChIKeyBZVJEMXKXICFNG-OFTICUHGSA-N
XLogP2.52
TPSA164.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 134883993
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018
tert-butyl-[[(2S,3S)-3-ethenyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 10992920
(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11732934
1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111805979
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
CID 172766117
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine?
The IUPAC name of 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine (CID 134984092) is 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine?
The canonical SMILES for 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine is C=C[C@@H]1[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine?
The InChIKey is BZVJEMXKXICFNG-OFTICUHGSA-N. The full InChI is InChI=1S/C23H29N5O6S2/c1-5-20-21(27(20)36(33,34)19-10-8-18(9-11-19)28(29)30)7-6-12-25-23(24)26-35(31,32)22-16(3)13-15(2)14-17(22)4/h5,8-11,13-14,20-21H,1,6-7,12H2,2-4H3,(H3,24,25,26)/t20-,21+,27?/m1/s1.
What are the key properties of 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine?
2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine has a molecular weight of 535.65 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine is sourced from PubChem (CID 134984092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).