N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine

C21H19N5O2S — CID 55988949

IUPACN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)17-10-8-16(9-11-17)26-20(23-24-25-26)13-22-19-12-7-15-6-5-14-3-2-4-18(19)21(14)15/h2-4,7-12,22H,5-6,13H2,1H3
InChIKeyCOOWSVUMCOKLKA-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.93
Rot. Bonds5

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

N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine (PubChem CID 55988949) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine.

Molecular Properties

Compound NameN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine
PubChem CID55988949
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)17-10-8-16(9-11-17)26-20(23-24-25-26)13-22-19-12-7-15-6-5-14-3-2-4-18(19)21(14)15/h2-4,7-12,22H,5-6,13H2,1H3
InChIKeyCOOWSVUMCOKLKA-UHFFFAOYSA-N
XLogP2.93
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]naphthalen-1-amine
CID 47068669
2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55989209
5-fluoro-2-methyl-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
CID 47068674
2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-phenylbenzamide
CID 56504121
4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide
CID 55988428
2-chloro-N,N-diethyl-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]benzenesulfonamide
CID 55989469
4-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-morpholin-4-ylsulfonylaniline
CID 55988556
[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
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
N-methyl-4-[(1-phenyltetrazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 60535540
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine?
The IUPAC name of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine (CID 55988949) is N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine.
What is the SMILES notation for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine?
The canonical SMILES for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine is CS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc3c4c(cccc24)CC3)cc1.
What is the InChIKey of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine?
The InChIKey is COOWSVUMCOKLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-29(27,28)17-10-8-16(9-11-17)26-20(23-24-25-26)13-22-19-12-7-15-6-5-14-3-2-4-18(19)21(14)15/h2-4,7-12,22H,5-6,13H2,1H3.
What are the key properties of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine?
N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine has a molecular weight of 405.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine is sourced from PubChem (CID 55988949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).