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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).