N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

C14H17N5O3S — CID 96556851

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(-n2cnnn2)c1C
InChIInChI=1S/C14H17N5O3S/c1-9-3-4-12(13(10(9)2)19-8-15-17-18-19)14(20)16-11-5-6-23(21,22)7-11/h3-4,8,11H,5-7H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyBARKJCHFQVCCMS-NSHDSACASA-N
MW335.39 g/mol
LogP0.20
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide (PubChem CID 96556851) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
PubChem CID96556851
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(-n2cnnn2)c1C
InChIInChI=1S/C14H17N5O3S/c1-9-3-4-12(13(10(9)2)19-8-15-17-18-19)14(20)16-11-5-6-23(21,22)7-11/h3-4,8,11H,5-7H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyBARKJCHFQVCCMS-NSHDSACASA-N
XLogP0.20
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.20
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
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(tetrazol-1-yl)benzamide
CID 29133006
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 56763137
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
1,1-dioxo-N-[2-(tetrazol-1-yl)phenyl]thiolan-3-amine
CID 63162681
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135855466
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide (CID 96556851) is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(-n2cnnn2)c1C.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The InChIKey is BARKJCHFQVCCMS-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-9-3-4-12(13(10(9)2)19-8-15-17-18-19)14(20)16-11-5-6-23(21,22)7-11/h3-4,8,11H,5-7H2,1-2H3,(H,16,20)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide has a molecular weight of 335.39 g/mol, XLogP of 0.20, 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]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 96556851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).