N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine

C13H17N5O2S — CID 62763500

IUPACN-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine
SMILESCS(=O)(=O)c1ccc(Cn2nnnc2CNC2CC2)cc1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)12-6-2-10(3-7-12)9-18-13(15-16-17-18)8-14-11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3
InChIKeyDTPNDCLEZMIUMH-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.38
Rot. Bonds6

About N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine

N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine (PubChem CID 62763500) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine
PubChem CID62763500
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine
SMILESCS(=O)(=O)c1ccc(Cn2nnnc2CNC2CC2)cc1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)12-6-2-10(3-7-12)9-18-13(15-16-17-18)8-14-11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3
InChIKeyDTPNDCLEZMIUMH-UHFFFAOYSA-N
XLogP0.38
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine (CID 62763500) is N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine is CS(=O)(=O)c1ccc(Cn2nnnc2CNC2CC2)cc1.
What is the InChIKey of N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine?
The InChIKey is DTPNDCLEZMIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-21(19,20)12-6-2-10(3-7-12)9-18-13(15-16-17-18)8-14-11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3.
What are the key properties of N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine?
N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine has a molecular weight of 307.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62763500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).