N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C23H35F4N3O3S — CID 89118442

IUPACN-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC1CN(c2c(F)c(F)c(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)CC(C)O1
InChIInChI=1S/C23H35F4N3O3S/c1-13-11-30(12-14(2)33-13)22-19(26)17(24)21(18(25)20(22)27)28-10-15-6-8-16(9-7-15)29-34(31,32)23(3,4)5/h13-16,28-29H,6-12H2,1-5H3
InChIKeyBQXRTWUKAPXBNI-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.55
Rot. Bonds6

About N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 89118442) has the molecular formula C23H35F4N3O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID89118442
Molecular FormulaC23H35F4N3O3S
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC NameN-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC1CN(c2c(F)c(F)c(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)CC(C)O1
InChIInChI=1S/C23H35F4N3O3S/c1-13-11-30(12-14(2)33-13)22-19(26)17(24)21(18(25)20(22)27)28-10-15-6-8-16(9-7-15)29-34(31,32)23(3,4)5/h13-16,28-29H,6-12H2,1-5H3
InChIKeyBQXRTWUKAPXBNI-UHFFFAOYSA-N
XLogP4.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 89118442) is N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is CC1CN(c2c(F)c(F)c(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)CC(C)O1.
What is the InChIKey of N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is BQXRTWUKAPXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F4N3O3S/c1-13-11-30(12-14(2)33-13)22-19(26)17(24)21(18(25)20(22)27)28-10-15-6-8-16(9-7-15)29-34(31,32)23(3,4)5/h13-16,28-29H,6-12H2,1-5H3.
What are the key properties of N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 509.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 89118442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).