3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C26H33N3O4S — CID 5307112

IUPAC3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIInChI=1S/C26H33N3O4S/c1-19-6-4-8-23(16-19)28-14-13-27(18-20(28)2)26(31)11-15-34(32,33)24-9-10-25-22(17-24)7-5-12-29(25)21(3)30/h4,6,8-10,16-17,20H,5,7,11-15,18H2,1-3H3
InChIKeyIQQGVWIQIVVVAP-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.20
Rot. Bonds5

About 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 5307112) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID5307112
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIInChI=1S/C26H33N3O4S/c1-19-6-4-8-23(16-19)28-14-13-27(18-20(28)2)26(31)11-15-34(32,33)24-9-10-25-22(17-24)7-5-12-29(25)21(3)30/h4,6,8-10,16-17,20H,5,7,11-15,18H2,1-3H3
InChIKeyIQQGVWIQIVVVAP-UHFFFAOYSA-N
XLogP3.20
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 5307112) is 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21.
What is the InChIKey of 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IQQGVWIQIVVVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-6-4-8-23(16-19)28-14-13-27(18-20(28)2)26(31)11-15-34(32,33)24-9-10-25-22(17-24)7-5-12-29(25)21(3)30/h4,6,8-10,16-17,20H,5,7,11-15,18H2,1-3H3.
What are the key properties of 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 483.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 5307112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).