2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C13H14BrN5O3S — CID 7963737

IUPAC2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Br)n1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrN5O3S/c14-11-4-2-1-3-10(11)13-16-18-19(17-13)7-12(20)15-9-5-6-23(21,22)8-9/h1-4,9H,5-8H2,(H,15,20)/t9-/m1/s1
InChIKeyPNWLACVWBPIPPA-SECBINFHSA-N
MW400.26 g/mol
LogP0.41
Rot. Bonds4

About 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7963737) has the molecular formula C13H14BrN5O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7963737
Molecular FormulaC13H14BrN5O3S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC Name2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Br)n1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrN5O3S/c14-11-4-2-1-3-10(11)13-16-18-19(17-13)7-12(20)15-9-5-6-23(21,22)8-9/h1-4,9H,5-8H2,(H,15,20)/t9-/m1/s1
InChIKeyPNWLACVWBPIPPA-SECBINFHSA-N
XLogP0.41
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2445984
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920988
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8684810
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2646985
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 7963815
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 17437820
N-(1,3-benzodioxol-5-yl)-2-[5-(2-bromophenyl)tetrazol-2-yl]acetamide
CID 7963833
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7963737) is 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(Cn1nnc(-c2ccccc2Br)n1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is PNWLACVWBPIPPA-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrN5O3S/c14-11-4-2-1-3-10(11)13-16-18-19(17-13)7-12(20)15-9-5-6-23(21,22)8-9/h1-4,9H,5-8H2,(H,15,20)/t9-/m1/s1.
What are the key properties of 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 400.26 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7963737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).