N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine

C13H19N5O2S — CID 103084961

IUPACN-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19N5O2S/c1-4-9-14-10(2)13-15-16-17-18(13)11-5-7-12(8-6-11)21(3,19)20/h5-8,10,14H,4,9H2,1-3H3
InChIKeyDUCHECHILRHIRC-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.13
Rot. Bonds6

About N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine

N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine (PubChem CID 103084961) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
PubChem CID103084961
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19N5O2S/c1-4-9-14-10(2)13-15-16-17-18(13)11-5-7-12(8-6-11)21(3,19)20/h5-8,10,14H,4,9H2,1-3H3
InChIKeyDUCHECHILRHIRC-UHFFFAOYSA-N
XLogP1.13
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127
N-[1-(1-phenyltetrazol-5-yl)ethyl]propan-1-amine
CID 103710980
1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethanamine
CID 103084958
N-ethyl-1-[1-(4-propylphenyl)tetrazol-5-yl]ethanamine
CID 103085163
N-[1-[1-(3-ethylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084870
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084879
1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine
CID 64675887
N-[1-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086515
N-[1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084748
N-[1-[1-(2,3-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085956
5-(1-methylsulfonylethyl)-1-phenyltetrazole
CID 47226147
N-[1-(1-methyl-5-methylsulfonylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 81456037

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine (CID 103084961) is N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1nnnn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The InChIKey is DUCHECHILRHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-9-14-10(2)13-15-16-17-18(13)11-5-7-12(8-6-11)21(3,19)20/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine has a molecular weight of 309.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).