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

C12H12FN5O3S — CID 42534528

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc(F)ccc1-n1cnnn1
InChIInChI=1S/C12H12FN5O3S/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
InChIKeyQXBLDFGVBKEMQY-VIFPVBQESA-N
MW325.32 g/mol
LogP-0.28
Rot. Bonds3

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

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide (PubChem CID 42534528) has the molecular formula C12H12FN5O3S and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
PubChem CID42534528
Molecular FormulaC12H12FN5O3S
Molecular Weight325.32 g/mol
Exact Mass325.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc(F)ccc1-n1cnnn1
InChIInChI=1S/C12H12FN5O3S/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
InChIKeyQXBLDFGVBKEMQY-VIFPVBQESA-N
XLogP-0.28
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide
CID 29133006
N-[(4S)-2,2-dimethyloxan-4-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 95391515
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 96556851
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
1,1-dioxo-N-[2-(tetrazol-1-yl)phenyl]thiolan-3-amine
CID 63162681
methyl 2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 29140117
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159404
5-fluoro-N-(pyridin-4-ylmethyl)-2-(tetrazol-1-yl)benzamide
CID 42535796
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
CID 75769165
5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 29131110
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(tetrazol-1-yl)benzamide
CID 119456565
5-fluoro-N-(2-pyridin-2-ylethyl)-2-(tetrazol-1-yl)benzamide
CID 71707777

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide (CID 42534528) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(F)ccc1-n1cnnn1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide?
The InChIKey is QXBLDFGVBKEMQY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12FN5O3S/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 N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide has a molecular weight of 325.32 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 42534528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).