4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide

C18H22F2N2O2S — CID 59768398

IUPAC4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H22F2N2O2S/c1-18(2,3)21-11-13-4-7-15(8-5-13)25(23,24)22-12-14-6-9-16(19)17(20)10-14/h4-10,21-22H,11-12H2,1-3H3
InChIKeyIOQWIDFUHPPCBM-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.33
Rot. Bonds6

About 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide

4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide (PubChem CID 59768398) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
PubChem CID59768398
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H22F2N2O2S/c1-18(2,3)21-11-13-4-7-15(8-5-13)25(23,24)22-12-14-6-9-16(19)17(20)10-14/h4-10,21-22H,11-12H2,1-3H3
InChIKeyIOQWIDFUHPPCBM-UHFFFAOYSA-N
XLogP3.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 59768464
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
3,4-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3520155
N-[(3,4-difluorophenyl)methyl]-2-(methylamino)pyrimidine-5-sulfonamide
CID 62158054
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
4-ethyl-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 25046521
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide (CID 59768398) is 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide is CC(C)(C)NCc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide?
The InChIKey is IOQWIDFUHPPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-18(2,3)21-11-13-4-7-15(8-5-13)25(23,24)22-12-14-6-9-16(19)17(20)10-14/h4-10,21-22H,11-12H2,1-3H3.
What are the key properties of 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide?
4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide has a molecular weight of 368.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 59768398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).