N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

C25H36FN3O3S — CID 118376735

IUPACN-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)c1F
InChIInChI=1S/C25H36FN3O3S/c1-7-21-23(29-15-17(2)32-18(3)16-29)13-12-22(24(21)26)27-14-19-8-10-20(11-9-19)28-33(30,31)25(4,5)6/h8-13,17-18,27-28H,7,14-16H2,1-6H3/t17-,18+
InChIKeyRLCKSKUJAJRCJY-HDICACEKSA-N
MW477.65 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376735) has the molecular formula C25H36FN3O3S and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID118376735
Molecular FormulaC25H36FN3O3S
Molecular Weight477.65 g/mol
Exact Mass477.25
IUPAC NameN-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)c1F
InChIInChI=1S/C25H36FN3O3S/c1-7-21-23(29-15-17(2)32-18(3)16-29)13-12-22(24(21)26)27-14-19-8-10-20(11-9-19)28-33(30,31)25(4,5)6/h8-13,17-18,27-28H,7,14-16H2,1-6H3/t17-,18+
InChIKeyRLCKSKUJAJRCJY-HDICACEKSA-N
XLogP5.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2-fluoro-3-methylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939169
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376755
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70839201
N-[4-(2,6-dimethylmorpholin-4-yl)-3-ethyl-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20630073
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939615
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376615
(2R,6S)-4-(4-ethyl-3-fluoro-2-methylphenyl)-2,6-dimethylmorpholine
CID 59546197
N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939871
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
N-[4-[(2,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939392
N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376590

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 118376735) is N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is CCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)c1F.
What is the InChIKey of N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is RLCKSKUJAJRCJY-HDICACEKSA-N. The full InChI is InChI=1S/C25H36FN3O3S/c1-7-21-23(29-15-17(2)32-18(3)16-29)13-12-22(24(21)26)27-14-19-8-10-20(11-9-19)28-33(30,31)25(4,5)6/h8-13,17-18,27-28H,7,14-16H2,1-6H3/t17-,18+.
What are the key properties of N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 477.65 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).