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

C35H44N2O9S — CID 11468014

IUPAC1-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
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)=O)N1C(=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/C35H44N2O9S/c1-9-44-30(39)35(31(40)45-10-2)28(23(5)38)36(35)32(41)46-29-27(26-16-17-34(29,8)33(26,6)7)37(24-19-21(3)18-22(4)20-24)47(42,43)25-14-12-11-13-15-25/h11-15,18-20,26-29H,9-10,16-17H2,1-8H3/t26-,27-,28?,29-,34+,36?/m1/s1
InChIKeyHJTIZXUMPUKFDO-AMKZJFSOSA-N
MW668.81 g/mol
LogP4.97
Rot. Bonds10

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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate

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 (PubChem CID 11468014) has the molecular formula C35H44N2O9S and a molecular weight of 668.81 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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate.

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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
PubChem CID11468014
Molecular FormulaC35H44N2O9S
Molecular Weight668.81 g/mol
Exact Mass668.28
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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)=O)N1C(=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/C35H44N2O9S/c1-9-44-30(39)35(31(40)45-10-2)28(23(5)38)36(35)32(41)46-29-27(26-16-17-34(29,8)33(26,6)7)37(24-19-21(3)18-22(4)20-24)47(42,43)25-14-12-11-13-15-25/h11-15,18-20,26-29H,9-10,16-17H2,1-8H3/t26-,27-,28?,29-,34+,36?/m1/s1
InChIKeyHJTIZXUMPUKFDO-AMKZJFSOSA-N
XLogP4.97
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate 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-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 11284820
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
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
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 154926483
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
[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 23259832
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclohexyl-N-methylacetamide
CID 92679532

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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate?
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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate (CID 11468014) 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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate.
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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate?
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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)=O)N1C(=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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate?
The InChIKey is HJTIZXUMPUKFDO-AMKZJFSOSA-N. The full InChI is InChI=1S/C35H44N2O9S/c1-9-44-30(39)35(31(40)45-10-2)28(23(5)38)36(35)32(41)46-29-27(26-16-17-34(29,8)33(26,6)7)37(24-19-21(3)18-22(4)20-24)47(42,43)25-14-12-11-13-15-25/h11-15,18-20,26-29H,9-10,16-17H2,1-8H3/t26-,27-,28?,29-,34+,36?/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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate?
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 has a molecular weight of 668.81 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate is sourced from PubChem (CID 11468014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).