N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide

C28H38FN3O4S — CID 156503416

IUPACN-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide
SMILESC[C@@H]1CN(CC2CCN(c3c(F)cccc3NS(=O)(=O)c3ccc4c(c3)OC(C)(C)C4)CC2)C[C@H](C)O1
InChIInChI=1S/C28H38FN3O4S/c1-19-16-31(17-20(2)35-19)18-21-10-12-32(13-11-21)27-24(29)6-5-7-25(27)30-37(33,34)23-9-8-22-15-28(3,4)36-26(22)14-23/h5-9,14,19-21,30H,10-13,15-18H2,1-4H3/t19-,20+
InChIKeyBPCSKKKHLZTYNZ-BGYRXZFFSA-N
MW531.69 g/mol
LogP4.67
Rot. Bonds6

About N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide

N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide (PubChem CID 156503416) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide
PubChem CID156503416
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC NameN-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide
SMILESC[C@@H]1CN(CC2CCN(c3c(F)cccc3NS(=O)(=O)c3ccc4c(c3)OC(C)(C)C4)CC2)C[C@H](C)O1
InChIInChI=1S/C28H38FN3O4S/c1-19-16-31(17-20(2)35-19)18-21-10-12-32(13-11-21)27-24(29)6-5-7-25(27)30-37(33,34)23-9-8-22-15-28(3,4)36-26(22)14-23/h5-9,14,19-21,30H,10-13,15-18H2,1-4H3/t19-,20+
InChIKeyBPCSKKKHLZTYNZ-BGYRXZFFSA-N
XLogP4.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide?
The IUPAC name of N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide (CID 156503416) is N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide.
What is the SMILES notation for N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide?
The canonical SMILES for N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide is C[C@@H]1CN(CC2CCN(c3c(F)cccc3NS(=O)(=O)c3ccc4c(c3)OC(C)(C)C4)CC2)C[C@H](C)O1.
What is the InChIKey of N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide?
The InChIKey is BPCSKKKHLZTYNZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-19-16-31(17-20(2)35-19)18-21-10-12-32(13-11-21)27-24(29)6-5-7-25(27)30-37(33,34)23-9-8-22-15-28(3,4)36-26(22)14-23/h5-9,14,19-21,30H,10-13,15-18H2,1-4H3/t19-,20+.
What are the key properties of N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide?
N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide has a molecular weight of 531.69 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 156503416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).