(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine

C19H22N6O2S — CID 120761195

IUPAC(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H22N6O2S/c1-28(26,27)16-9-7-15(8-10-16)25-19(21-22-23-25)13-24-11-17(18(20)12-24)14-5-3-2-4-6-14/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1
InChIKeyHJBAHNKWJMROAZ-ZWKOTPCHSA-N
MW398.49 g/mol
LogP0.99
Rot. Bonds5

About (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120761195) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120761195
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H22N6O2S/c1-28(26,27)16-9-7-15(8-10-16)25-19(21-22-23-25)13-24-11-17(18(20)12-24)14-5-3-2-4-6-14/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1
InChIKeyHJBAHNKWJMROAZ-ZWKOTPCHSA-N
XLogP0.99
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120761550
[(3R,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120759454
(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761384
3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 120775209
(3R,4S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410432
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
CID 56800075
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
CID 55988843
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994239
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
CID 126784214

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (CID 120761195) is (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is CS(=O)(=O)c1ccc(-n2nnnc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is HJBAHNKWJMROAZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-28(26,27)16-9-7-15(8-10-16)25-19(21-22-23-25)13-24-11-17(18(20)12-24)14-5-3-2-4-6-14/h2-10,17-18H,11-13,20H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 398.49 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120761195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).