furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride

C23H31ClN6O4S — CID 6602557

IUPACfuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C23H30N6O4S.ClH/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19;/h4-9,14,17,20H,10-13,15-16H2,1-3H3;1H
InChIKeyJITRVEYUETULLN-UHFFFAOYSA-N
MW523.06 g/mol
LogP2.97
Rot. Bonds8

About furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride

furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 6602557) has the molecular formula C23H31ClN6O4S and a molecular weight of 523.06 g/mol. Its IUPAC name is furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namefuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID6602557
Molecular FormulaC23H31ClN6O4S
Molecular Weight523.06 g/mol
Exact Mass522.18
IUPAC Namefuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C23H30N6O4S.ClH/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19;/h4-9,14,17,20H,10-13,15-16H2,1-3H3;1H
InChIKeyJITRVEYUETULLN-UHFFFAOYSA-N
XLogP2.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride (CID 6602557) is furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl.
What is the InChIKey of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is JITRVEYUETULLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S.ClH/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19;/h4-9,14,17,20H,10-13,15-16H2,1-3H3;1H.
What are the key properties of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride?
furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 523.06 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 6602557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).