N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide

C15H12BrF2NO3S2 — CID 10026012

IUPACN-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)CBr)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NO3S2/c1-24(21,22)19-12-6-9(13(20)8-16)2-4-15(12)23-14-5-3-10(17)7-11(14)18/h2-7,19H,8H2,1H3
InChIKeyKTFFYDWCRQLGDJ-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.07
Rot. Bonds6

About N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide

N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide (PubChem CID 10026012) has the molecular formula C15H12BrF2NO3S2 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
PubChem CID10026012
Molecular FormulaC15H12BrF2NO3S2
Molecular Weight436.30 g/mol
Exact Mass434.94
IUPAC NameN-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)CBr)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NO3S2/c1-24(21,22)19-12-6-9(13(20)8-16)2-4-15(12)23-14-5-3-10(17)7-11(14)18/h2-7,19H,8H2,1H3
InChIKeyKTFFYDWCRQLGDJ-UHFFFAOYSA-N
XLogP4.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-acetyl-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10066899
3-(2,4-difluorophenyl)sulfanyl-N-ethyl-4-(methanesulfonamido)benzamide
CID 10430237
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)-N-methylbenzamide
CID 10316216
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)-N,N-dimethylbenzamide
CID 10317066
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
N-(2-bromo-5-propanoylphenyl)methanesulfonamide
CID 174428060
5-(2-bromoacetyl)-2-fluorobenzenesulfonamide
CID 11808590
N-[2-(2,4-difluorophenoxy)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 10316217
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide?
The IUPAC name of N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide (CID 10026012) is N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(=O)CBr)ccc1Sc1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide?
The InChIKey is KTFFYDWCRQLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO3S2/c1-24(21,22)19-12-6-9(13(20)8-16)2-4-15(12)23-14-5-3-10(17)7-11(14)18/h2-7,19H,8H2,1H3.
What are the key properties of N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide?
N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide has a molecular weight of 436.30 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide is sourced from PubChem (CID 10026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).