3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide

C27H31N3O3S2 — CID 24979915

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-28(20-23-11-13-25(34-2)14-12-23)27(31)24-9-6-10-26(19-24)35(32,33)30-17-15-29(16-18-30)21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyKPMYNDOTFPMRGX-UHFFFAOYSA-N
MW509.70 g/mol
LogP4.19
Rot. Bonds8

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide (PubChem CID 24979915) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
PubChem CID24979915
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-28(20-23-11-13-25(34-2)14-12-23)27(31)24-9-6-10-26(19-24)35(32,33)30-17-15-29(16-18-30)21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyKPMYNDOTFPMRGX-UHFFFAOYSA-N
XLogP4.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide (CID 24979915) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide is CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The InChIKey is KPMYNDOTFPMRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-28(20-23-11-13-25(34-2)14-12-23)27(31)24-9-6-10-26(19-24)35(32,33)30-17-15-29(16-18-30)21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide has a molecular weight of 509.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide is sourced from PubChem (CID 24979915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).