5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide

C12H12BrN5O3S — CID 29133006

IUPAC5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1-n1cnnn1
InChIInChI=1S/C12H12BrN5O3S/c13-8-1-2-11(18-7-14-16-17-18)10(5-8)12(19)15-9-3-4-22(20,21)6-9/h1-2,5,7,9H,3-4,6H2,(H,15,19)/t9-/m0/s1
InChIKeyPGZNGIBQWPZCIS-VIFPVBQESA-N
MW386.23 g/mol
LogP0.34
Rot. Bonds3

About 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide

5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide (PubChem CID 29133006) has the molecular formula C12H12BrN5O3S and a molecular weight of 386.23 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide
PubChem CID29133006
Molecular FormulaC12H12BrN5O3S
Molecular Weight386.23 g/mol
Exact Mass384.98
IUPAC Name5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1-n1cnnn1
InChIInChI=1S/C12H12BrN5O3S/c13-8-1-2-11(18-7-14-16-17-18)10(5-8)12(19)15-9-3-4-22(20,21)6-9/h1-2,5,7,9H,3-4,6H2,(H,15,19)/t9-/m0/s1
InChIKeyPGZNGIBQWPZCIS-VIFPVBQESA-N
XLogP0.34
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 42534528
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 96556851
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
5-bromo-N-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)benzamide
CID 42571607
1,1-dioxo-N-[2-(tetrazol-1-yl)phenyl]thiolan-3-amine
CID 63162681
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(tetrazol-1-yl)benzamide
CID 119456565
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
5-bromo-N-[(4-fluorophenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 42569387
N-(2-acetylphenyl)-5-bromo-2-(tetrazol-1-yl)benzamide
CID 29135709
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide (CID 29133006) is 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1-n1cnnn1.
What is the InChIKey of 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is PGZNGIBQWPZCIS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrN5O3S/c13-8-1-2-11(18-7-14-16-17-18)10(5-8)12(19)15-9-3-4-22(20,21)6-9/h1-2,5,7,9H,3-4,6H2,(H,15,19)/t9-/m0/s1.
What are the key properties of 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide?
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 386.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 29133006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).