N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C14H16N2O4S — CID 9290775

IUPACN-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1
InChIInChI=1S/C14H16N2O4S/c1-9(10-6-7-10)15-13(17)8-16-14(18)11-4-2-3-5-12(11)21(16,19)20/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyRFHLQTSATKTCTF-SECBINFHSA-N
MW308.36 g/mol
LogP0.75
Rot. Bonds4

About N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 9290775) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID9290775
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameN-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1
InChIInChI=1S/C14H16N2O4S/c1-9(10-6-7-10)15-13(17)8-16-14(18)11-4-2-3-5-12(11)21(16,19)20/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-/m1/s1
InChIKeyRFHLQTSATKTCTF-SECBINFHSA-N
XLogP0.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(oxolan-2-yl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 51079408
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192101
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 9290775) is N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1.
What is the InChIKey of N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is RFHLQTSATKTCTF-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(10-6-7-10)15-13(17)8-16-14(18)11-4-2-3-5-12(11)21(16,19)20/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 308.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 9290775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).