(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride

C15H22ClF2N3O4S — CID 120791589

IUPAC(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)cc1F.Cl
InChIInChI=1S/C15H21F2N3O4S.ClH/c1-2-5-25(22,23)20-13-7-12(10(16)6-11(13)17)19-15(21)14-4-3-9(8-18)24-14;/h6-7,9,14,20H,2-5,8,18H2,1H3,(H,19,21);1H/t9-,14+;/m1./s1
InChIKeyYHZUFFWJQKYMQT-ZISODDOFSA-N
MW413.87 g/mol
LogP1.98
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791589) has the molecular formula C15H22ClF2N3O4S and a molecular weight of 413.87 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791589
Molecular FormulaC15H22ClF2N3O4S
Molecular Weight413.87 g/mol
Exact Mass413.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)cc1F.Cl
InChIInChI=1S/C15H21F2N3O4S.ClH/c1-2-5-25(22,23)20-13-7-12(10(16)6-11(13)17)19-15(21)14-4-3-9(8-18)24-14;/h6-7,9,14,20H,2-5,8,18H2,1H3,(H,19,21);1H/t9-,14+;/m1./s1
InChIKeyYHZUFFWJQKYMQT-ZISODDOFSA-N
XLogP1.98
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120790571
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786579
(2R,3S)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]-2-methylmorpholine-3-carboxamide
CID 120930349
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799679
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]oxolane-2-carboxamide
CID 120784610

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120791589) is (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride is CCCS(=O)(=O)Nc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)cc1F.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YHZUFFWJQKYMQT-ZISODDOFSA-N. The full InChI is InChI=1S/C15H21F2N3O4S.ClH/c1-2-5-25(22,23)20-13-7-12(10(16)6-11(13)17)19-15(21)14-4-3-9(8-18)24-14;/h6-7,9,14,20H,2-5,8,18H2,1H3,(H,19,21);1H/t9-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 413.87 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).