2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C15H21N3O4S — CID 120650851

IUPAC2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O
InChIInChI=1S/C15H21N3O4S/c1-4-16-10(3)9-17-14(19)11-6-7-12-13(8-11)23(21,22)18(5-2)15(12)20/h6-8,10,16H,4-5,9H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyIQFYMYUSYYKOHS-SNVBAGLBSA-N
MW339.42 g/mol
LogP0.58
Rot. Bonds6

About 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 120650851) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID120650851
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O
InChIInChI=1S/C15H21N3O4S/c1-4-16-10(3)9-17-14(19)11-6-7-12-13(8-11)23(21,22)18(5-2)15(12)20/h6-8,10,16H,4-5,9H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyIQFYMYUSYYKOHS-SNVBAGLBSA-N
XLogP0.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119514890
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538658
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119206140
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 98786378
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 120650851) is 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O.
What is the InChIKey of 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is IQFYMYUSYYKOHS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-4-16-10(3)9-17-14(19)11-6-7-12-13(8-11)23(21,22)18(5-2)15(12)20/h6-8,10,16H,4-5,9H2,1-3H3,(H,17,19)/t10-/m1/s1.
What are the key properties of 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 120650851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).