N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide

C11H14ClF2NO3S — CID 136545525

IUPACN-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide
SMILESCOC(C)(C)CS(=O)(=O)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H14ClF2NO3S/c1-11(2,18-3)6-19(16,17)15-10-5-9(14)8(13)4-7(10)12/h4-5,15H,6H2,1-3H3
InChIKeyKHYKWNRTYUDJPO-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.78
Rot. Bonds5

About N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide

N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide (PubChem CID 136545525) has the molecular formula C11H14ClF2NO3S and a molecular weight of 313.75 g/mol. Its IUPAC name is N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide
PubChem CID136545525
Molecular FormulaC11H14ClF2NO3S
Molecular Weight313.75 g/mol
Exact Mass313.04
IUPAC NameN-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide
SMILESCOC(C)(C)CS(=O)(=O)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H14ClF2NO3S/c1-11(2,18-3)6-19(16,17)15-10-5-9(14)8(13)4-7(10)12/h4-5,15H,6H2,1-3H3
InChIKeyKHYKWNRTYUDJPO-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-(2-methoxy-2-methylpropyl)-5-sulfamoylbenzamide
CID 104766743
2-chloro-N-ethyl-4,5-difluoroaniline
CID 130725637
N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675322
N-(2-chloro-4-hydroxyphenyl)-2,2-dimethylpropane-1-sulfonamide
CID 64786790
N-(2-chloro-5-fluorophenyl)ethanesulfonamide
CID 107531524
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-chloro-N-ethyl-2-fluoro-5-(methanesulfonamido)benzamide
CID 70968696
N-(2-chloro-4-fluoro-5-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
CID 71017015
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N'-(2-chloro-4,5-difluorophenyl)-N-(2-hydroxy-3,3-dimethylbutyl)oxamide
CID 111629766
N-(4-amino-2,5-dichlorophenyl)ethanesulfonamide
CID 57028316

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide (CID 136545525) is N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide is COC(C)(C)CS(=O)(=O)Nc1cc(F)c(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide?
The InChIKey is KHYKWNRTYUDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO3S/c1-11(2,18-3)6-19(16,17)15-10-5-9(14)8(13)4-7(10)12/h4-5,15H,6H2,1-3H3.
What are the key properties of N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide?
N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide has a molecular weight of 313.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-difluorophenyl)-2-methoxy-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 136545525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).