N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C23H37F2N3O3S — CID 70939615

IUPACN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H37F2N3O3S/c1-15-13-28(14-16(2)31-15)20-11-10-19(21(24)22(20)25)26-12-17-6-8-18(9-7-17)27-32(29,30)23(3,4)5/h10-11,15-18,26-27H,6-9,12-14H2,1-5H3/t15-,16+,17?,18?
InChIKeyIAAZSDDRQLQLJX-OQSMONGASA-N
MW473.63 g/mol
LogP4.27
Rot. Bonds6

About N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939615) has the molecular formula C23H37F2N3O3S and a molecular weight of 473.63 g/mol. Its IUPAC name is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID70939615
Molecular FormulaC23H37F2N3O3S
Molecular Weight473.63 g/mol
Exact Mass473.25
IUPAC NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H37F2N3O3S/c1-15-13-28(14-16(2)31-15)20-11-10-19(21(24)22(20)25)26-12-17-6-8-18(9-7-17)27-32(29,30)23(3,4)5/h10-11,15-18,26-27H,6-9,12-14H2,1-5H3/t15-,16+,17?,18?
InChIKeyIAAZSDDRQLQLJX-OQSMONGASA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376590
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376594
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 89118442
N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376519
4-[(2R)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-N-methylaniline
CID 70839117
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2-fluoro-3-methylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939169
N-[4-[(2,4-dichloroanilino)methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939562
N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376735
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
N-[4-[[2-(4-fluoroanilino)ethylamino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939338
N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70910997
2-methyl-N-[4-[[4-(tetrazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70938893

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 70939615) is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is C[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IAAZSDDRQLQLJX-OQSMONGASA-N. The full InChI is InChI=1S/C23H37F2N3O3S/c1-15-13-28(14-16(2)31-15)20-11-10-19(21(24)22(20)25)26-12-17-6-8-18(9-7-17)27-32(29,30)23(3,4)5/h10-11,15-18,26-27H,6-9,12-14H2,1-5H3/t15-,16+,17?,18?.
What are the key properties of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 473.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).