4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide

C23H35F2N3O4S — CID 59582581

IUPAC4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H35F2N3O4S/c1-14-12-28(13-15(2)32-14)19-11-10-18(20(24)21(19)25)26-22(29)16-6-8-17(9-7-16)27-33(30,31)23(3,4)5/h10-11,14-17,27H,6-9,12-13H2,1-5H3,(H,26,29)/t14-,15+,16?,17?
InChIKeyRWPDIMBRDJNDRX-RYTJFDOTSA-N
MW487.61 g/mol
LogP3.79
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide

4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide (PubChem CID 59582581) has the molecular formula C23H35F2N3O4S and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide
PubChem CID59582581
Molecular FormulaC23H35F2N3O4S
Molecular Weight487.61 g/mol
Exact Mass487.23
IUPAC Name4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H35F2N3O4S/c1-14-12-28(13-15(2)32-14)19-11-10-18(20(24)21(19)25)26-22(29)16-6-8-17(9-7-16)27-33(30,31)23(3,4)5/h10-11,14-17,27H,6-9,12-13H2,1-5H3,(H,26,29)/t14-,15+,16?,17?
InChIKeyRWPDIMBRDJNDRX-RYTJFDOTSA-N
XLogP3.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide (CID 59582581) is 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide?
The InChIKey is RWPDIMBRDJNDRX-RYTJFDOTSA-N. The full InChI is InChI=1S/C23H35F2N3O4S/c1-14-12-28(13-15(2)32-14)19-11-10-18(20(24)21(19)25)26-22(29)16-6-8-17(9-7-16)27-33(30,31)23(3,4)5/h10-11,14-17,27H,6-9,12-13H2,1-5H3,(H,26,29)/t14-,15+,16?,17?.
What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59582581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).