N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C22H34FN3O4S — CID 58796680

IUPACN-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3F)cc2)CC1
InChIInChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-19-7-5-17(6-8-19)22(27)24-18-9-11-20(12-10-18)26-13-15(3)30-16(4)21(26)23/h9-12,14-17,19,21,25H,5-8,13H2,1-4H3,(H,24,27)/t15-,16+,17?,19?,21?/m0/s1
InChIKeyVWDJDDMMLKDOGV-PUEHBYDLSA-N
MW455.60 g/mol
LogP3.42
Rot. Bonds6

About N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 58796680) has the molecular formula C22H34FN3O4S and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID58796680
Molecular FormulaC22H34FN3O4S
Molecular Weight455.60 g/mol
Exact Mass455.23
IUPAC NameN-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3F)cc2)CC1
InChIInChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-19-7-5-17(6-8-19)22(27)24-18-9-11-20(12-10-18)26-13-15(3)30-16(4)21(26)23/h9-12,14-17,19,21,25H,5-8,13H2,1-4H3,(H,24,27)/t15-,16+,17?,19?,21?/m0/s1
InChIKeyVWDJDDMMLKDOGV-PUEHBYDLSA-N
XLogP3.42
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 ≤ 53.42
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-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 58796680) is N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3F)cc2)CC1.
What is the InChIKey of N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is VWDJDDMMLKDOGV-PUEHBYDLSA-N. The full InChI is InChI=1S/C22H34FN3O4S/c1-14(2)31(28,29)25-19-7-5-17(6-8-19)22(27)24-18-9-11-20(12-10-18)26-13-15(3)30-16(4)21(26)23/h9-12,14-17,19,21,25H,5-8,13H2,1-4H3,(H,24,27)/t15-,16+,17?,19?,21?/m0/s1.
What are the key properties of N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 58796680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).