[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate

C20H24BrN3O6S — CID 172846274

IUPAC[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
SMILESCN(C[C@H](OC(=O)NC(C)(C)C)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24BrN3O6S/c1-20(2,3)22-19(25)30-17(14-9-11-15(21)12-10-14)13-23(4)31(28,29)18-8-6-5-7-16(18)24(26)27/h5-12,17H,13H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyXLTBPQLRIULYEY-KRWDZBQOSA-N
MW514.40 g/mol
LogP4.24
Rot. Bonds7

About [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate

[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate (PubChem CID 172846274) has the molecular formula C20H24BrN3O6S and a molecular weight of 514.40 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
PubChem CID172846274
Molecular FormulaC20H24BrN3O6S
Molecular Weight514.40 g/mol
Exact Mass513.06
IUPAC Name[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
SMILESCN(C[C@H](OC(=O)NC(C)(C)C)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24BrN3O6S/c1-20(2,3)22-19(25)30-17(14-9-11-15(21)12-10-14)13-23(4)31(28,29)18-8-6-5-7-16(18)24(26)27/h5-12,17H,13H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyXLTBPQLRIULYEY-KRWDZBQOSA-N
XLogP4.24
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 171828790
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118056020
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
CID 67446060

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate (CID 172846274) is [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate is CN(C[C@H](OC(=O)NC(C)(C)C)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate?
The InChIKey is XLTBPQLRIULYEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24BrN3O6S/c1-20(2,3)22-19(25)30-17(14-9-11-15(21)12-10-14)13-23(4)31(28,29)18-8-6-5-7-16(18)24(26)27/h5-12,17H,13H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate?
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate has a molecular weight of 514.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 172846274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).