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

C11H14ClN5O2S — CID 115936272

IUPAC2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CS(C)(=O)=O)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C11H14ClN5O2S/c1-7(6-20(2,18)19)17-11(14-15-16-17)8-4-3-5-9(13)10(8)12/h3-5,7H,6,13H2,1-2H3
InChIKeyIASJVMPRSWUVHC-UHFFFAOYSA-N
MW315.79 g/mol
LogP1.18
Rot. Bonds4

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

2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (PubChem CID 115936272) has the molecular formula C11H14ClN5O2S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
PubChem CID115936272
Molecular FormulaC11H14ClN5O2S
Molecular Weight315.79 g/mol
Exact Mass315.06
IUPAC Name2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CS(C)(=O)=O)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C11H14ClN5O2S/c1-7(6-20(2,18)19)17-11(14-15-16-17)8-4-3-5-9(13)10(8)12/h3-5,7H,6,13H2,1-2H3
InChIKeyIASJVMPRSWUVHC-UHFFFAOYSA-N
XLogP1.18
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64641722
2-chloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64642685
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
CID 115936289
2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 115936270
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 112580492
2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
CID 61478494
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
CID 113386681
1-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]ethanamine
CID 103086342
2-chloro-6-(1-propan-2-yltetrazol-5-yl)aniline
CID 115547874
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (CID 115936272) is 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is CC(CS(C)(=O)=O)n1nnnc1-c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is IASJVMPRSWUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2S/c1-7(6-20(2,18)19)17-11(14-15-16-17)8-4-3-5-9(13)10(8)12/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 315.79 g/mol, XLogP of 1.18, 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-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115936272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).