methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate

C22H22N6O5S — CID 170761777

IUPACmethyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc(C2CCCC2)c1Sc1nnnn1C
InChIInChI=1S/C22H22N6O5S/c1-27-22(24-25-26-27)34-19-16(13-7-3-4-8-13)11-14(28(31)32)12-17(19)20(29)23-18-10-6-5-9-15(18)21(30)33-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,29)
InChIKeyLFWODBLSPGOYJL-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate

methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate (PubChem CID 170761777) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
PubChem CID170761777
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Namemethyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc(C2CCCC2)c1Sc1nnnn1C
InChIInChI=1S/C22H22N6O5S/c1-27-22(24-25-26-27)34-19-16(13-7-3-4-8-13)11-14(28(31)32)12-17(19)20(29)23-18-10-6-5-9-15(18)21(30)33-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,29)
InChIKeyLFWODBLSPGOYJL-UHFFFAOYSA-N
XLogP3.97
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
CID 94844140
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760797
N-(4-cyclohexylphenyl)-5-methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanylbenzamide
CID 170760740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate (CID 170761777) is methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc(C2CCCC2)c1Sc1nnnn1C.
What is the InChIKey of methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
The InChIKey is LFWODBLSPGOYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-27-22(24-25-26-27)34-19-16(13-7-3-4-8-13)11-14(28(31)32)12-17(19)20(29)23-18-10-6-5-9-15(18)21(30)33-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,29).
What are the key properties of methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate?
methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate has a molecular weight of 482.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 170761777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).