benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H21N3O7S — CID 163246604

IUPACbenzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1
InChIInChI=1S/C19H21N3O7S/c23-16-12-20(19(24)29-14-15-6-2-1-3-7-15)10-11-21(13-16)30(27,28)18-9-5-4-8-17(18)22(25)26/h1-9,16,23H,10-14H2/t16-/m1/s1
InChIKeyNDOKANMUYAVEMW-MRXNPFEDSA-N
MW435.46 g/mol
LogP1.60
Rot. Bonds5

About benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 163246604) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID163246604
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Namebenzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1
InChIInChI=1S/C19H21N3O7S/c23-16-12-20(19(24)29-14-15-6-2-1-3-7-15)10-11-21(13-16)30(27,28)18-9-5-4-8-17(18)22(25)26/h1-9,16,23H,10-14H2/t16-/m1/s1
InChIKeyNDOKANMUYAVEMW-MRXNPFEDSA-N
XLogP1.60
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.60
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'}

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Related Compounds

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 42993440
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 56949724
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
CID 163246523
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3930007

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 163246604) is benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1.
What is the InChIKey of benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is NDOKANMUYAVEMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O7S/c23-16-12-20(19(24)29-14-15-6-2-1-3-7-15)10-11-21(13-16)30(27,28)18-9-5-4-8-17(18)22(25)26/h1-9,16,23H,10-14H2/t16-/m1/s1.
What are the key properties of benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163246604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).