N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

C22H36FN3O3S — CID 70939122

IUPACN-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)C(F)C(C)O1
InChIInChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)13-24-19-9-11-21(12-10-19)26-14-16(3)29-17(4)22(26)23/h9-12,15-18,20,22,24-25H,5-8,13-14H2,1-4H3
InChIKeyLIQYUXBAFWYNPM-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.89
Rot. Bonds7

About N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939122) has the molecular formula C22H36FN3O3S and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939122
Molecular FormulaC22H36FN3O3S
Molecular Weight441.61 g/mol
Exact Mass441.25
IUPAC NameN-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)C(F)C(C)O1
InChIInChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)13-24-19-9-11-21(12-10-19)26-14-16(3)29-17(4)22(26)23/h9-12,15-18,20,22,24-25H,5-8,13-14H2,1-4H3
InChIKeyLIQYUXBAFWYNPM-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939122) is N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is CC1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)C(F)C(C)O1.
What is the InChIKey of N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is LIQYUXBAFWYNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)13-24-19-9-11-21(12-10-19)26-14-16(3)29-17(4)22(26)23/h9-12,15-18,20,22,24-25H,5-8,13-14H2,1-4H3.
What are the key properties of N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 441.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).