ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H33IN2O7S — CID 126716507

IUPACethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C26H33IN2O7S/c1-7-35-25(30)24(36-26(4,5)6)22-16(2)18-12-14-28(15-13-19(18)17(3)23(22)27)37(33,34)21-11-9-8-10-20(21)29(31)32/h8-11,24H,7,12-15H2,1-6H3/t24-/m0/s1
InChIKeyNRNHFLZBBALKTC-DEOSSOPVSA-N
MW644.53 g/mol
LogP5.03
Rot. Bonds7

About ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126716507) has the molecular formula C26H33IN2O7S and a molecular weight of 644.53 g/mol. Its IUPAC name is ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126716507
Molecular FormulaC26H33IN2O7S
Molecular Weight644.53 g/mol
Exact Mass644.11
IUPAC Nameethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C26H33IN2O7S/c1-7-35-25(30)24(36-26(4,5)6)22-16(2)18-12-14-28(15-13-19(18)17(3)23(22)27)37(33,34)21-11-9-8-10-20(21)29(31)32/h8-11,24H,7,12-15H2,1-6H3/t24-/m0/s1
InChIKeyNRNHFLZBBALKTC-DEOSSOPVSA-N
XLogP5.03
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187639
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
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N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
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ethyl 2-(2-nitrophenyl)sulfonylpentanoate
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methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
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1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
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N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126716507) is ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is NRNHFLZBBALKTC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33IN2O7S/c1-7-35-25(30)24(36-26(4,5)6)22-16(2)18-12-14-28(15-13-19(18)17(3)23(22)27)37(33,34)21-11-9-8-10-20(21)29(31)32/h8-11,24H,7,12-15H2,1-6H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 644.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126716507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).