N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide

C13H14ClN5O3S — CID 8684810

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C13H14ClN5O3S/c14-10-7-23(21,22)8-11(10)15-12(20)6-19-17-13(16-18-19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,20)/t10-,11+/m0/s1
InChIKeyXONIIYMCLVRKKX-WDEREUQCSA-N
MW355.81 g/mol
LogP-0.14
Rot. Bonds4

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 8684810) has the molecular formula C13H14ClN5O3S and a molecular weight of 355.81 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID8684810
Molecular FormulaC13H14ClN5O3S
Molecular Weight355.81 g/mol
Exact Mass355.05
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C13H14ClN5O3S/c14-10-7-23(21,22)8-11(10)15-12(20)6-19-17-13(16-18-19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,20)/t10-,11+/m0/s1
InChIKeyXONIIYMCLVRKKX-WDEREUQCSA-N
XLogP-0.14
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 119603819
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634183
N-(dicyclopropylmethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 29466684
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7702610
2-(5-phenyltetrazol-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 2491710
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7963737
3-phenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]propanehydrazide
CID 9468283
N-[(1R)-1-cyclopropylethyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8685045
N-(2-methylpiperidin-4-yl)-2-(5-phenyltetrazol-2-yl)acetamide;hydrochloride
CID 120602010
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546679
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide (CID 8684810) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide is O=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is XONIIYMCLVRKKX-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14ClN5O3S/c14-10-7-23(21,22)8-11(10)15-12(20)6-19-17-13(16-18-19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,20)/t10-,11+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 355.81 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 8684810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).