3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H16BrClN2O5S — CID 119040582

IUPAC3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O5S/c1-16(8-10-4-2-3-5-22-10)23(20,21)12-7-9(17(18)19)6-11(14)13(12)15/h6-7,10H,2-5,8H2,1H3
InChIKeyAUEPGRZRIVDAGL-UHFFFAOYSA-N
MW427.70 g/mol
LogP3.20
Rot. Bonds5

About 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 119040582) has the molecular formula C13H16BrClN2O5S and a molecular weight of 427.70 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID119040582
Molecular FormulaC13H16BrClN2O5S
Molecular Weight427.70 g/mol
Exact Mass425.97
IUPAC Name3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O5S/c1-16(8-10-4-2-3-5-22-10)23(20,21)12-7-9(17(18)19)6-11(14)13(12)15/h6-7,10H,2-5,8H2,1H3
InChIKeyAUEPGRZRIVDAGL-UHFFFAOYSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825297
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
5-bromo-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80579987
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
2-cyano-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzenesulfonamide
CID 94195591
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 119040582) is 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCCO1)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AUEPGRZRIVDAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O5S/c1-16(8-10-4-2-3-5-22-10)23(20,21)12-7-9(17(18)19)6-11(14)13(12)15/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 427.70 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119040582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).