2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide

C21H20FN7O4S — CID 170761002

IUPAC2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(C(N)=O)c(C2CCCC2)cc1F
InChIInChI=1S/C21H20FN7O4S/c1-28-21(25-26-27-28)34-18-7-6-12(29(32)33)8-15(18)20(31)24-17-10-14(19(23)30)13(9-16(17)22)11-4-2-3-5-11/h6-11H,2-5H2,1H3,(H2,23,30)(H,24,31)
InChIKeyYJUJLVFJEGECLK-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.42
Rot. Bonds7

About 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide

2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide (PubChem CID 170761002) has the molecular formula C21H20FN7O4S and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide.

Molecular Properties

Compound Name2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
PubChem CID170761002
Molecular FormulaC21H20FN7O4S
Molecular Weight485.50 g/mol
Exact Mass485.13
IUPAC Name2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(C(N)=O)c(C2CCCC2)cc1F
InChIInChI=1S/C21H20FN7O4S/c1-28-21(25-26-27-28)34-18-7-6-12(29(32)33)8-15(18)20(31)24-17-10-14(19(23)30)13(9-16(17)22)11-4-2-3-5-11/h6-11H,2-5H2,1H3,(H2,23,30)(H,24,31)
InChIKeyYJUJLVFJEGECLK-UHFFFAOYSA-N
XLogP3.42
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide?
The IUPAC name of 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide (CID 170761002) is 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide.
What is the SMILES notation for 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide?
The canonical SMILES for 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(C(N)=O)c(C2CCCC2)cc1F.
What is the InChIKey of 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide?
The InChIKey is YJUJLVFJEGECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O4S/c1-28-21(25-26-27-28)34-18-7-6-12(29(32)33)8-15(18)20(31)24-17-10-14(19(23)30)13(9-16(17)22)11-4-2-3-5-11/h6-11H,2-5H2,1H3,(H2,23,30)(H,24,31).
What are the key properties of 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide?
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide has a molecular weight of 485.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide is sourced from PubChem (CID 170761002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).