5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide

C12H15BrN2O5S — CID 102609499

IUPAC5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
SMILESCCOC1CC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrN2O5S/c1-2-20-10-6-9(7-10)14-21(18,19)12-5-8(13)3-4-11(12)15(16)17/h3-5,9-10,14H,2,6-7H2,1H3
InChIKeyFYTYHAZYMSLOLG-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.20
Rot. Bonds6

About 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide

5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide (PubChem CID 102609499) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
PubChem CID102609499
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
SMILESCCOC1CC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15BrN2O5S/c1-2-20-10-6-9(7-10)14-21(18,19)12-5-8(13)3-4-11(12)15(16)17/h3-5,9-10,14H,2,6-7H2,1H3
InChIKeyFYTYHAZYMSLOLG-UHFFFAOYSA-N
XLogP2.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.20
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-N-(3-ethoxycyclobutyl)benzenesulfonamide
CID 102609509
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
N-(3-ethoxycyclobutyl)-2-hydroxybenzenesulfonamide
CID 114120079
2,5-dibromo-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 113431371
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide (CID 102609499) is 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide is CCOC1CC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide?
The InChIKey is FYTYHAZYMSLOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-2-20-10-6-9(7-10)14-21(18,19)12-5-8(13)3-4-11(12)15(16)17/h3-5,9-10,14H,2,6-7H2,1H3.
What are the key properties of 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide has a molecular weight of 379.23 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 102609499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).