3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide

C20H32FN3O3S — CID 59231268

IUPAC3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C20H32FN3O3S/c1-20(2,3)28(26,27)23-17-8-6-14(7-9-17)13-22-18-11-15(10-16(21)12-18)19(25)24(4)5/h10-12,14,17,22-23H,6-9,13H2,1-5H3
InChIKeyWFTDUCJXOUZREC-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.22
Rot. Bonds6

About 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide

3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 59231268) has the molecular formula C20H32FN3O3S and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide
PubChem CID59231268
Molecular FormulaC20H32FN3O3S
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C20H32FN3O3S/c1-20(2,3)28(26,27)23-17-8-6-14(7-9-17)13-22-18-11-15(10-16(21)12-18)19(25)24(4)5/h10-12,14,17,22-23H,6-9,13H2,1-5H3
InChIKeyWFTDUCJXOUZREC-UHFFFAOYSA-N
XLogP3.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide (CID 59231268) is 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)cc(NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is WFTDUCJXOUZREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3S/c1-20(2,3)28(26,27)23-17-8-6-14(7-9-17)13-22-18-11-15(10-16(21)12-18)19(25)24(4)5/h10-12,14,17,22-23H,6-9,13H2,1-5H3.
What are the key properties of 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide?
3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 413.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 59231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).