3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide

C21H25ClFN5O4S — CID 140663530

IUPAC3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
SMILESCNC(=O)C1=CC(Cl)=C(OCC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)C(=S(=O)=O)C1F
InChIInChI=1S/C21H25ClFN5O4S/c1-11-25-27-28(26-11)21-7-12-3-13(8-21)6-20(5-12,9-21)10-32-17-15(22)4-14(19(29)24-2)16(23)18(17)33(30)31/h4,12-13,16H,3,5-10H2,1-2H3,(H,24,29)
InChIKeyDQJGVWSRILACQM-UHFFFAOYSA-N
MW497.98 g/mol
LogP1.82
Rot. Bonds5

About 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide

3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 140663530) has the molecular formula C21H25ClFN5O4S and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
PubChem CID140663530
Molecular FormulaC21H25ClFN5O4S
Molecular Weight497.98 g/mol
Exact Mass497.13
IUPAC Name3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
SMILESCNC(=O)C1=CC(Cl)=C(OCC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)C(=S(=O)=O)C1F
InChIInChI=1S/C21H25ClFN5O4S/c1-11-25-27-28(26-11)21-7-12-3-13(8-21)6-20(5-12,9-21)10-32-17-15(22)4-14(19(29)24-2)16(23)18(17)33(30)31/h4,12-13,16H,3,5-10H2,1-2H3,(H,24,29)
InChIKeyDQJGVWSRILACQM-UHFFFAOYSA-N
XLogP1.82
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
CID 140683944
(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
CID 98042925
2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide
CID 98132763
2-[3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 46957202
4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
CID 122566237
N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
CID 98342898
2-(1-methylpyrrol-3-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
CID 45247652
(2S)-N-cyclopentyl-2-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
CID 98304197
N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]pyrazin-2-amine
CID 45224608
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
CID 131909625
1-(1-ethyltetrazol-5-yl)-3-[(5R,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]urea
CID 31053753
5-chloro-2-fluoro-N-methylsulfonyl-4-[[7-(5-methyltetrazol-2-yl)-3-tricyclo[3.3.1.03,7]nonanyl]methoxy]benzamide
CID 123175382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide (CID 140663530) is 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide is CNC(=O)C1=CC(Cl)=C(OCC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)C(=S(=O)=O)C1F.
What is the InChIKey of 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is DQJGVWSRILACQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O4S/c1-11-25-27-28(26-11)21-7-12-3-13(8-21)6-20(5-12,9-21)10-32-17-15(22)4-14(19(29)24-2)16(23)18(17)33(30)31/h4,12-13,16H,3,5-10H2,1-2H3,(H,24,29).
What are the key properties of 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 140663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).