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

C17H28ClN3O4S — CID 120794541

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)cccc1S(=O)(=O)NC(C)(C)C.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-11-13(19-16(21)14-9-8-12(10-18)24-14)6-5-7-15(11)25(22,23)20-17(2,3)4;/h5-7,12,14,20H,8-10,18H2,1-4H3,(H,19,21);1H/t12-,14+;/m1./s1
InChIKeyLWXFAUMAPVGZEK-OJMBIDBESA-N
MW405.95 g/mol
LogP1.94
Rot. Bonds5

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

(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120794541) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120794541
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)cccc1S(=O)(=O)NC(C)(C)C.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-11-13(19-16(21)14-9-8-12(10-18)24-14)6-5-7-15(11)25(22,23)20-17(2,3)4;/h5-7,12,14,20H,8-10,18H2,1-4H3,(H,19,21);1H/t12-,14+;/m1./s1
InChIKeyLWXFAUMAPVGZEK-OJMBIDBESA-N
XLogP1.94
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-benzamido-2-methylphenyl)oxolane-2-carboxamide
CID 120789036
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786305
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
5-methyl-N-(2-methyl-3-sulfamoylphenyl)oxolane-2-carboxamide
CID 80973976
(2S,5R)-5-(aminomethyl)-N-[2-methyl-3-(phenoxymethyl)phenyl]oxolane-2-carboxamide
CID 120795540
(2S,5R)-5-(aminomethyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]oxolane-2-carboxamide
CID 120799406
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120783599
(2S,5R)-5-(aminomethyl)-N-(1-methyl-2-oxo-3-pyridinyl)oxolane-2-carboxamide
CID 120793010
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(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-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride (CID 120794541) is (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride is Cc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)cccc1S(=O)(=O)NC(C)(C)C.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is LWXFAUMAPVGZEK-OJMBIDBESA-N. The full InChI is InChI=1S/C17H27N3O4S.ClH/c1-11-13(19-16(21)14-9-8-12(10-18)24-14)6-5-7-15(11)25(22,23)20-17(2,3)4;/h5-7,12,14,20H,8-10,18H2,1-4H3,(H,19,21);1H/t12-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 1.94, 5 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-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).