N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide

C10H13BrFNO2S — CID 114295737

IUPACN-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)Br
InChIInChI=1S/C10H13BrFNO2S/c1-7-5-9(12)3-4-10(7)16(14,15)13-6-8(2)11/h3-5,8,13H,6H2,1-2H3
InChIKeyZCQOTMHZWZSZHL-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.20
Rot. Bonds4

About N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide

N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 114295737) has the molecular formula C10H13BrFNO2S and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID114295737
Molecular FormulaC10H13BrFNO2S
Molecular Weight310.19 g/mol
Exact Mass308.98
IUPAC NameN-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)Br
InChIInChI=1S/C10H13BrFNO2S/c1-7-5-9(12)3-4-10(7)16(14,15)13-6-8(2)11/h3-5,8,13H,6H2,1-2H3
InChIKeyZCQOTMHZWZSZHL-UHFFFAOYSA-N
XLogP2.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.20
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-(2-bromo-4-methylpentyl)-4-fluoro-2-methylbenzenesulfonamide
CID 107158198
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
4-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-2-methylbenzenesulfonamide
CID 95367217
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 91631035
N-(2-amino-2-ethylbutyl)-4-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119990013
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
4-fluoro-2-methyl-N-[6-(2-methylpropylamino)-3-pyridinyl]benzenesulfonamide
CID 113009667

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide (CID 114295737) is N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(C)Br.
What is the InChIKey of N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is ZCQOTMHZWZSZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2S/c1-7-5-9(12)3-4-10(7)16(14,15)13-6-8(2)11/h3-5,8,13H,6H2,1-2H3.
What are the key properties of N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 310.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).