4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide

C11H15BrN2O4S — CID 55163390

IUPAC4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
SMILESCCC(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C11H15BrN2O4S/c1-3-9(7(2)12)10-5-4-8(19(13,17)18)6-11(10)14(15)16/h4-7,9H,3H2,1-2H3,(H2,13,17,18)
InChIKeyDNEWKPXREZUNCX-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.52
Rot. Bonds5

About 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide

4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 55163390) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
PubChem CID55163390
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
SMILESCCC(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C11H15BrN2O4S/c1-3-9(7(2)12)10-5-4-8(19(13,17)18)6-11(10)14(15)16/h4-7,9H,3H2,1-2H3,(H2,13,17,18)
InChIKeyDNEWKPXREZUNCX-UHFFFAOYSA-N
XLogP2.52
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide (CID 55163390) is 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide is CCC(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C(C)Br.
What is the InChIKey of 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is DNEWKPXREZUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-3-9(7(2)12)10-5-4-8(19(13,17)18)6-11(10)14(15)16/h4-7,9H,3H2,1-2H3,(H2,13,17,18).
What are the key properties of 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide?
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 351.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55163390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).