N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

C18H21N5O2S — CID 47068771

IUPACN,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCc1ccc(C)c(N(C)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H21N5O2S/c1-13-5-6-14(2)17(11-13)22(3)12-18-19-20-21-23(18)15-7-9-16(10-8-15)26(4,24)25/h5-11H,12H2,1-4H3
InChIKeyQULLBBRCBZRRAK-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.32
Rot. Bonds5

About N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (PubChem CID 47068771) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
PubChem CID47068771
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCc1ccc(C)c(N(C)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H21N5O2S/c1-13-5-6-14(2)17(11-13)22(3)12-18-19-20-21-23(18)15-7-9-16(10-8-15)26(4,24)25/h5-11H,12H2,1-4H3
InChIKeyQULLBBRCBZRRAK-UHFFFAOYSA-N
XLogP2.32
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-2-methyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
CID 47068674
[4-[5-[(4-methylsulfonylphenyl)methyl]tetrazol-1-yl]phenyl]methanol
CID 155534969
4-methyl-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]benzenesulfonamide
CID 22579947
N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 55987930
3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 120775209
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
CID 56800075
4-methoxy-3-methyl-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]benzenesulfonamide
CID 22579954
N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]naphthalen-1-amine
CID 47068669
N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084961
3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55989713
2-chloro-N,N-diethyl-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]benzenesulfonamide
CID 55989469
1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339887

Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The IUPAC name of N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (CID 47068771) is N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.
What is the SMILES notation for N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The canonical SMILES for N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is Cc1ccc(C)c(N(C)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The InChIKey is QULLBBRCBZRRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13-5-6-14(2)17(11-13)22(3)12-18-19-20-21-23(18)15-7-9-16(10-8-15)26(4,24)25/h5-11H,12H2,1-4H3.
What are the key properties of N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline has a molecular weight of 371.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is sourced from PubChem (CID 47068771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).