3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C23H26ClN5O3S — CID 122640797

IUPAC3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(-c3ccc(Cl)cc3)cc(-n3nnnc3C(C)(C)C)c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H26ClN5O3S/c1-22(2,3)21-26-27-28-29(21)19-12-16(15-5-7-18(24)8-6-15)11-17(13-19)20(30)25-23(4)9-10-33(31,32)14-23/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,30)
InChIKeyIHYMLPXUCYHDBD-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.59
Rot. Bonds4

About 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 122640797) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID122640797
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(-c3ccc(Cl)cc3)cc(-n3nnnc3C(C)(C)C)c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H26ClN5O3S/c1-22(2,3)21-26-27-28-29(21)19-12-16(15-5-7-18(24)8-6-15)11-17(13-19)20(30)25-23(4)9-10-33(31,32)14-23/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,30)
InChIKeyIHYMLPXUCYHDBD-UHFFFAOYSA-N
XLogP3.59
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 122640797) is 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2cc(-c3ccc(Cl)cc3)cc(-n3nnnc3C(C)(C)C)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is IHYMLPXUCYHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-22(2,3)21-26-27-28-29(21)19-12-16(15-5-7-18(24)8-6-15)11-17(13-19)20(30)25-23(4)9-10-33(31,32)14-23/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,30).
What are the key properties of 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 488.01 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 122640797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).