N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide

C13H15N5O3S — CID 96558182

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15N5O3S/c1-9-15-16-17-18(9)12-4-2-3-10(7-12)13(19)14-11-5-6-22(20,21)8-11/h2-4,7,11H,5-6,8H2,1H3,(H,14,19)/t11-/m0/s1
InChIKeyOIKYWNZXAGAPNY-NSHDSACASA-N
MW321.36 g/mol
LogP-0.11
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide (PubChem CID 96558182) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
PubChem CID96558182
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15N5O3S/c1-9-15-16-17-18(9)12-4-2-3-10(7-12)13(19)14-11-5-6-22(20,21)8-11/h2-4,7,11H,5-6,8H2,1H3,(H,14,19)/t11-/m0/s1
InChIKeyOIKYWNZXAGAPNY-NSHDSACASA-N
XLogP-0.11
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-3-(5-nitrosoindazol-1-yl)benzamide
CID 126707742
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
N-[(4-chlorophenyl)methyl]-3-(5-methyltetrazol-1-yl)benzamide
CID 56762738
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide (CID 96558182) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide is Cc1nnnn1-c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide?
The InChIKey is OIKYWNZXAGAPNY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-9-15-16-17-18(9)12-4-2-3-10(7-12)13(19)14-11-5-6-22(20,21)8-11/h2-4,7,11H,5-6,8H2,1H3,(H,14,19)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide has a molecular weight of 321.36 g/mol, XLogP of -0.11, 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-(5-methyltetrazol-1-yl)benzamide is sourced from PubChem (CID 96558182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).