benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate

C28H30N2O4S — CID 91578498

IUPACbenzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C3(C(=O)OCc4ccccc4)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H30N2O4S/c1-22-11-13-25(14-12-22)35(32,33)30-19-17-29(18-20-30)28(16-15-24-9-5-6-10-26(24)28)27(31)34-21-23-7-3-2-4-8-23/h2-14H,15-21H2,1H3
InChIKeyJNQABBVPAQWFQQ-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.89
Rot. Bonds6

About benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate

benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate (PubChem CID 91578498) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate
PubChem CID91578498
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namebenzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C3(C(=O)OCc4ccccc4)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H30N2O4S/c1-22-11-13-25(14-12-22)35(32,33)30-19-17-29(18-20-30)28(16-15-24-9-5-6-10-26(24)28)27(31)34-21-23-7-3-2-4-8-23/h2-14H,15-21H2,1H3
InChIKeyJNQABBVPAQWFQQ-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate (CID 91578498) is benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C3(C(=O)OCc4ccccc4)CCc4ccccc43)CC2)cc1.
What is the InChIKey of benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The InChIKey is JNQABBVPAQWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-22-11-13-25(14-12-22)35(32,33)30-19-17-29(18-20-30)28(16-15-24-9-5-6-10-26(24)28)27(31)34-21-23-7-3-2-4-8-23/h2-14H,15-21H2,1H3.
What are the key properties of benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 91578498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).