2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline

C12H16ClN5O2S — CID 115936289

IUPAC2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
SMILESCC(C)(Cn1nnnc1-c1cccc(N)c1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClN5O2S/c1-12(2,21(3,19)20)7-18-11(15-16-17-18)8-5-4-6-9(14)10(8)13/h4-6H,7,14H2,1-3H3
InChIKeyQHMZCWBBCGGNMS-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.40
Rot. Bonds4

About 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline

2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline (PubChem CID 115936289) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
PubChem CID115936289
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
SMILESCC(C)(Cn1nnnc1-c1cccc(N)c1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClN5O2S/c1-12(2,21(3,19)20)7-18-11(15-16-17-18)8-5-4-6-9(14)10(8)13/h4-6H,7,14H2,1-3H3
InChIKeyQHMZCWBBCGGNMS-UHFFFAOYSA-N
XLogP1.40
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline 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 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline (CID 115936289) is 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline is CC(C)(Cn1nnnc1-c1cccc(N)c1Cl)S(C)(=O)=O.
What is the InChIKey of 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline?
The InChIKey is QHMZCWBBCGGNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-12(2,21(3,19)20)7-18-11(15-16-17-18)8-5-4-6-9(14)10(8)13/h4-6H,7,14H2,1-3H3.
What are the key properties of 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline has a molecular weight of 329.81 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115936289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).