3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide

C13H19ClF2N2O2S — CID 107091681

IUPAC3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)N(C)CC(F)F)cc1Cl
InChIInChI=1S/C13H19ClF2N2O2S/c1-9(2)17-7-10-4-5-11(6-12(10)14)21(19,20)18(3)8-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3
InChIKeyACQYMORIZUNEHP-UHFFFAOYSA-N
MW340.82 g/mol
LogP2.72
Rot. Bonds7

About 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide

3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 107091681) has the molecular formula C13H19ClF2N2O2S and a molecular weight of 340.82 g/mol. Its IUPAC name is 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID107091681
Molecular FormulaC13H19ClF2N2O2S
Molecular Weight340.82 g/mol
Exact Mass340.08
IUPAC Name3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)N(C)CC(F)F)cc1Cl
InChIInChI=1S/C13H19ClF2N2O2S/c1-9(2)17-7-10-4-5-11(6-12(10)14)21(19,20)18(3)8-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3
InChIKeyACQYMORIZUNEHP-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-ethyl-N-propan-2-yl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091216
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
4-[2,2-difluoroethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791761
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
N-[(2-chloro-4-iodophenyl)methyl]propan-2-amine
CID 130669925
3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 107091681) is 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)NCc1ccc(S(=O)(=O)N(C)CC(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is ACQYMORIZUNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N2O2S/c1-9(2)17-7-10-4-5-11(6-12(10)14)21(19,20)18(3)8-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 340.82 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 107091681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).