(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride

C19H24ClN3O4S — CID 120786315

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-13-7-8-14(21-19(23)18-10-9-15(12-20)26-18)11-17(13)22-27(24,25)16-5-3-2-4-6-16;/h2-8,11,15,18,22H,9-10,12,20H2,1H3,(H,21,23);1H/t15-,18+;/m1./s1
InChIKeyWWKXYOMTKDHJOD-CFILVAQYSA-N
MW425.94 g/mol
LogP2.66
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786315) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786315
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-13-7-8-14(21-19(23)18-10-9-15(12-20)26-18)11-17(13)22-27(24,25)16-5-3-2-4-6-16;/h2-8,11,15,18,22H,9-10,12,20H2,1H3,(H,21,23);1H/t15-,18+;/m1./s1
InChIKeyWWKXYOMTKDHJOD-CFILVAQYSA-N
XLogP2.66
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]oxolane-2-carboxamide
CID 120799124
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1H-inden-5-yl)oxolane-2-carboxamide;hydrochloride
CID 120783405
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2R,3S)-N-[3-(benzenesulfonamido)-4-methylphenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120922520
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride (CID 120786315) is (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride is Cc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1NS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is WWKXYOMTKDHJOD-CFILVAQYSA-N. The full InChI is InChI=1S/C19H23N3O4S.ClH/c1-13-7-8-14(21-19(23)18-10-9-15(12-20)26-18)11-17(13)22-27(24,25)16-5-3-2-4-6-16;/h2-8,11,15,18,22H,9-10,12,20H2,1H3,(H,21,23);1H/t15-,18+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 2.66, 6 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-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).