1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate

C32H40N2O7S — CID 11284820

IUPAC1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)C1(C(C)=O)CN1C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C32H40N2O7S/c1-8-40-28(36)32(22(4)35)19-33(32)29(37)41-27-26(25-14-15-31(27,7)30(25,5)6)34(23-17-20(2)16-21(3)18-23)42(38,39)24-12-10-9-11-13-24/h9-13,16-18,25-27H,8,14-15,19H2,1-7H3/t25-,26-,27-,31+,32?,33?/m1/s1
InChIKeyWMLALDBFJRRCHP-RNPAQPMQSA-N
MW596.75 g/mol
LogP5.04
Rot. Bonds8

About 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate

1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate (PubChem CID 11284820) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
PubChem CID11284820
Molecular FormulaC32H40N2O7S
Molecular Weight596.75 g/mol
Exact Mass596.26
IUPAC Name1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)C1(C(C)=O)CN1C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C32H40N2O7S/c1-8-40-28(36)32(22(4)35)19-33(32)29(37)41-27-26(25-14-15-31(27,7)30(25,5)6)34(23-17-20(2)16-21(3)18-23)42(38,39)24-12-10-9-11-13-24/h9-13,16-18,25-27H,8,14-15,19H2,1-7H3/t25-,26-,27-,31+,32?,33?/m1/s1
InChIKeyWMLALDBFJRRCHP-RNPAQPMQSA-N
XLogP5.04
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
CID 11468014
6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
CID 101191921
[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
CID 135055127
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 154926483
trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
CID 11238169
1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
CID 11226674
N-(3,5-dimethylphenyl)-N-[(1S,2R,3S,4R)-4,7,7-trimethyl-3-[(5S,6R)-5-methyl-3-phenyloxazinan-6-yl]oxy-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 10897222
[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
CID 10985165
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclohexyl-N-methylacetamide
CID 92679532
[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 23259832

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate (CID 11284820) is 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate is CCOC(=O)C1(C(C)=O)CN1C(=O)O[C@@H]1[C@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
The InChIKey is WMLALDBFJRRCHP-RNPAQPMQSA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-8-40-28(36)32(22(4)35)19-33(32)29(37)41-27-26(25-14-15-31(27,7)30(25,5)6)34(23-17-20(2)16-21(3)18-23)42(38,39)24-12-10-9-11-13-24/h9-13,16-18,25-27H,8,14-15,19H2,1-7H3/t25-,26-,27-,31+,32?,33?/m1/s1.
What are the key properties of 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate?
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate has a molecular weight of 596.75 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate is sourced from PubChem (CID 11284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).