5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

C12H15BrN2O5S — CID 115650639

IUPAC5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H15BrN2O5S/c1-8(9-4-5-20-7-9)14-21(18,19)12-6-10(13)2-3-11(12)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyBQNTVZCAYWZWQW-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.06
Rot. Bonds5

About 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 115650639) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID115650639
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H15BrN2O5S/c1-8(9-4-5-20-7-9)14-21(18,19)12-6-10(13)2-3-11(12)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyBQNTVZCAYWZWQW-UHFFFAOYSA-N
XLogP2.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 116528880
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
N-[1-(oxolan-3-yl)ethyl]naphthalene-1-sulfonamide
CID 115684208
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-4-chloro-N-[1-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 115685447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 115650639) is 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is BQNTVZCAYWZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-8(9-4-5-20-7-9)14-21(18,19)12-6-10(13)2-3-11(12)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3.
What are the key properties of 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 379.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).