N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C21H27ClFNO2S — CID 3407312

IUPACN-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c(C(C)C)c1
InChIInChI=1S/C21H27ClFNO2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)27(25,26)24-16-7-8-20(23)19(22)11-16/h7-14,24H,1-6H3
InChIKeyIETCKXLOBVHMDW-UHFFFAOYSA-N
MW411.97 g/mol
LogP6.65
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 3407312) has the molecular formula C21H27ClFNO2S and a molecular weight of 411.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID3407312
Molecular FormulaC21H27ClFNO2S
Molecular Weight411.97 g/mol
Exact Mass411.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c(C(C)C)c1
InChIInChI=1S/C21H27ClFNO2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)27(25,26)24-16-7-8-20(23)19(22)11-16/h7-14,24H,1-6H3
InChIKeyIETCKXLOBVHMDW-UHFFFAOYSA-N
XLogP6.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 46918839
N-(3,4-difluorophenyl)-4-propan-2-ylbenzenesulfonamide
CID 4797328
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
3-amino-N-(3-chloro-4-fluorophenyl)-2,6-dimethylbenzenesulfonamide
CID 43258685
N-(3-chloro-4-fluorophenyl)sulfamoyl chloride
CID 84760554
4-chloro-N-(3-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 4849983
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
N-(3-chloro-4-fluorophenyl)-4-methyl-2-oxo-3H-1,4-benzoxazine-6-sulfonamide
CID 57385924
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 57088176
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 3407312) is N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c(C(C)C)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is IETCKXLOBVHMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)27(25,26)24-16-7-8-20(23)19(22)11-16/h7-14,24H,1-6H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 411.97 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 3407312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).