1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide

C22H27N6O3S+ — CID 6986215

IUPAC1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C22H26N6O3S/c1-16-7-9-19(10-8-16)32(30,31)15-28-22(24-25-26-28)20(17-5-3-2-4-6-17)27-13-11-18(12-14-27)21(23)29/h2-10,18,20H,11-15H2,1H3,(H2,23,29)/p+1/t20-/m1/s1
InChIKeyLXUXSFYBQOJQGM-HXUWFJFHSA-O
MW455.56 g/mol
LogP0.28
Rot. Bonds7

About 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide

1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986215) has the molecular formula C22H27N6O3S+ and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
PubChem CID6986215
Molecular FormulaC22H27N6O3S+
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Name1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C22H26N6O3S/c1-16-7-9-19(10-8-16)32(30,31)15-28-22(24-25-26-28)20(17-5-3-2-4-6-17)27-13-11-18(12-14-27)21(23)29/h2-10,18,20H,11-15H2,1H3,(H2,23,29)/p+1/t20-/m1/s1
InChIKeyLXUXSFYBQOJQGM-HXUWFJFHSA-O
XLogP0.28
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986220
1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium
CID 7140649
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 1448806
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]pentyl]piperidine-4-carboxamide
CID 3210437
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7140560
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide (CID 6986215) is 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide is Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is LXUXSFYBQOJQGM-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H26N6O3S/c1-16-7-9-19(10-8-16)32(30,31)15-28-22(24-25-26-28)20(17-5-3-2-4-6-17)27-13-11-18(12-14-27)21(23)29/h2-10,18,20H,11-15H2,1H3,(H2,23,29)/p+1/t20-/m1/s1.
What are the key properties of 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).