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

C11H13Cl2N5O2S — CID 64641722

IUPAC2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CS(C)(=O)=O)n1nnnc1-c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2N5O2S/c1-6(5-21(2,19)20)18-11(15-16-17-18)7-3-8(12)10(13)9(14)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyKJESAMZZUNEFSY-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.83
Rot. Bonds4

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

2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (PubChem CID 64641722) has the molecular formula C11H13Cl2N5O2S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
PubChem CID64641722
Molecular FormulaC11H13Cl2N5O2S
Molecular Weight350.23 g/mol
Exact Mass349.02
IUPAC Name2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
SMILESCC(CS(C)(=O)=O)n1nnnc1-c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2N5O2S/c1-6(5-21(2,19)20)18-11(15-16-17-18)7-3-8(12)10(13)9(14)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyKJESAMZZUNEFSY-UHFFFAOYSA-N
XLogP1.83
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline (CID 64641722) is 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is CC(CS(C)(=O)=O)n1nnnc1-c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is KJESAMZZUNEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5O2S/c1-6(5-21(2,19)20)18-11(15-16-17-18)7-3-8(12)10(13)9(14)4-7/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline?
2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 350.23 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 64641722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).