5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide

C11H13BrN2O5S — CID 115454534

IUPAC5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C11H13BrN2O5S/c12-8-1-2-9(14(16)17)10(5-8)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyLTFGKWYTIPVEFP-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.41
Rot. Bonds6

About 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide

5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 115454534) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
PubChem CID115454534
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C11H13BrN2O5S/c12-8-1-2-9(14(16)17)10(5-8)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyLTFGKWYTIPVEFP-UHFFFAOYSA-N
XLogP1.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 113313207
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide (CID 115454534) is 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is LTFGKWYTIPVEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-8-1-2-9(14(16)17)10(5-8)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2.
What are the key properties of 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide?
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 365.21 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115454534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).