(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide

C16H25N3O5S — CID 120784662

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H25N3O5S/c1-4-23-13-7-5-11(9-15(13)25(21,22)19(2)3)18-16(20)14-8-6-12(10-17)24-14/h5,7,9,12,14H,4,6,8,10,17H2,1-3H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyUCBAZPUNEDIQGY-OCCSQVGLSA-N
MW371.46 g/mol
LogP0.78
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide (PubChem CID 120784662) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide
PubChem CID120784662
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H25N3O5S/c1-4-23-13-7-5-11(9-15(13)25(21,22)19(2)3)18-16(20)14-8-6-12(10-17)24-14/h5,7,9,12,14H,4,6,8,10,17H2,1-3H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyUCBAZPUNEDIQGY-OCCSQVGLSA-N
XLogP0.78
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)oxolane-2-carboxamide
CID 120784202
(2S,5R)-5-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)oxolane-2-carboxamide
CID 120786894
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
4-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672346
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclohex-3-ene-1-carboxamide
CID 51212890
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
4-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]butanamide
CID 119273244
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide;hydrochloride
CID 119693192
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 119273214
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 120782541
(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-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide (CID 120784662) is (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide?
The InChIKey is UCBAZPUNEDIQGY-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-4-23-13-7-5-11(9-15(13)25(21,22)19(2)3)18-16(20)14-8-6-12(10-17)24-14/h5,7,9,12,14H,4,6,8,10,17H2,1-3H3,(H,18,20)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120784662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).