N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C22H34FN3O4S — CID 20630045

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)C)CC3)c(F)c2)CC(C)O1
InChIInChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-18-7-5-17(6-8-18)22(27)24-21-10-9-19(11-20(21)23)26-12-15(3)30-16(4)13-26/h9-11,14-18,25H,5-8,12-13H2,1-4H3,(H,24,27)
InChIKeyYLQNQVNPOGHBSD-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.26
Rot. Bonds6

About N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630045) has the molecular formula C22H34FN3O4S and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630045
Molecular FormulaC22H34FN3O4S
Molecular Weight455.60 g/mol
Exact Mass455.23
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)C)CC3)c(F)c2)CC(C)O1
InChIInChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-18-7-5-17(6-8-18)22(27)24-21-10-9-19(11-20(21)23)26-12-15(3)30-16(4)13-26/h9-11,14-18,25H,5-8,12-13H2,1-4H3,(H,24,27)
InChIKeyYLQNQVNPOGHBSD-UHFFFAOYSA-N
XLogP3.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 20630045) is N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CC1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)C)CC3)c(F)c2)CC(C)O1.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is YLQNQVNPOGHBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-18-7-5-17(6-8-18)22(27)24-21-10-9-19(11-20(21)23)26-12-15(3)30-16(4)13-26/h9-11,14-18,25H,5-8,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-2-fluorophenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).