N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide

C9H10BrF2NO2S — CID 114294366

IUPACN-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCC(CBr)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H10BrF2NO2S/c1-6(5-10)13-16(14,15)7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3
InChIKeyCXBXMDKGJHPNCW-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.03
Rot. Bonds4

About N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide

N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide (PubChem CID 114294366) has the molecular formula C9H10BrF2NO2S and a molecular weight of 314.15 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
PubChem CID114294366
Molecular FormulaC9H10BrF2NO2S
Molecular Weight314.15 g/mol
Exact Mass312.96
IUPAC NameN-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCC(CBr)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H10BrF2NO2S/c1-6(5-10)13-16(14,15)7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3
InChIKeyCXBXMDKGJHPNCW-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
CID 113376804
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
N-(1-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
CID 65012976

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide (CID 114294366) is N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide is CC(CBr)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide?
The InChIKey is CXBXMDKGJHPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO2S/c1-6(5-10)13-16(14,15)7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3.
What are the key properties of N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide?
N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide has a molecular weight of 314.15 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 114294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).