1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

C22H26FN6O3S+ — CID 6986220

IUPAC1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C22H25FN6O3S/c1-15-2-8-19(9-3-15)33(31,32)14-29-22(25-26-27-29)20(16-4-6-18(23)7-5-16)28-12-10-17(11-13-28)21(24)30/h2-9,17,20H,10-14H2,1H3,(H2,24,30)/p+1/t20-/m0/s1
InChIKeyDFXKAIVZKVRQBW-FQEVSTJZSA-O
MW473.55 g/mol
LogP0.42
Rot. Bonds7

About 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986220) has the molecular formula C22H26FN6O3S+ and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID6986220
Molecular FormulaC22H26FN6O3S+
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Name1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C22H25FN6O3S/c1-15-2-8-19(9-3-15)33(31,32)14-29-22(25-26-27-29)20(16-4-6-18(23)7-5-16)28-12-10-17(11-13-28)21(24)30/h2-9,17,20H,10-14H2,1H3,(H2,24,30)/p+1/t20-/m0/s1
InChIKeyDFXKAIVZKVRQBW-FQEVSTJZSA-O
XLogP0.42
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 6986215
1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium
CID 7140649
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 1448806
1-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]pentyl]piperidine-4-carboxamide
CID 3210437
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
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-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (CID 6986220) is 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is DFXKAIVZKVRQBW-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25FN6O3S/c1-15-2-8-19(9-3-15)33(31,32)14-29-22(25-26-27-29)20(16-4-6-18(23)7-5-16)28-12-10-17(11-13-28)21(24)30/h2-9,17,20H,10-14H2,1H3,(H2,24,30)/p+1/t20-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).