4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate

C11H13BrN2O6S — CID 155123526

IUPAC4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCCCCBr
InChIInChI=1S/C11H13BrN2O6S/c12-7-3-4-8-20-11(15)13-21(18,19)10-6-2-1-5-9(10)14(16)17/h1-2,5-6H,3-4,7-8H2,(H,13,15)
InChIKeyBLBNYVJTRLWGRN-UHFFFAOYSA-N
MW381.20 g/mol
LogP2.18
Rot. Bonds7

About 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate

4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate (PubChem CID 155123526) has the molecular formula C11H13BrN2O6S and a molecular weight of 381.20 g/mol. Its IUPAC name is 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
PubChem CID155123526
Molecular FormulaC11H13BrN2O6S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Name4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCCCCBr
InChIInChI=1S/C11H13BrN2O6S/c12-7-3-4-8-20-11(15)13-21(18,19)10-6-2-1-5-9(10)14(16)17/h1-2,5-6H,3-4,7-8H2,(H,13,15)
InChIKeyBLBNYVJTRLWGRN-UHFFFAOYSA-N
XLogP2.18
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
CID 177472836
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride
CID 161085567
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate?
The IUPAC name of 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate (CID 155123526) is 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate is O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCCCCBr.
What is the InChIKey of 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate?
The InChIKey is BLBNYVJTRLWGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O6S/c12-7-3-4-8-20-11(15)13-21(18,19)10-6-2-1-5-9(10)14(16)17/h1-2,5-6H,3-4,7-8H2,(H,13,15).
What are the key properties of 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate?
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate has a molecular weight of 381.20 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 155123526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).