benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate

C19H21N3O6S — CID 10669747

IUPACbenzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O6S/c1-15-13-20(29(26,27)18-10-6-5-9-17(18)22(24)25)11-12-21(15)19(23)28-14-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3/t15-/m1/s1
InChIKeyRMCRXCLYPVRINY-OAHLLOKOSA-N
MW419.46 g/mol
LogP2.63
Rot. Bonds5

About benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate

benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 10669747) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID10669747
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Namebenzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O6S/c1-15-13-20(29(26,27)18-10-6-5-9-17(18)22(24)25)11-12-21(15)19(23)28-14-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3/t15-/m1/s1
InChIKeyRMCRXCLYPVRINY-OAHLLOKOSA-N
XLogP2.63
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 10669747) is benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate is C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is RMCRXCLYPVRINY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-15-13-20(29(26,27)18-10-6-5-9-17(18)22(24)25)11-12-21(15)19(23)28-14-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3/t15-/m1/s1.
What are the key properties of benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate?
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10669747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).