1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

About 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561211) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound Name	1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID	143561211
Molecular Formula	C27H38N4O4S
Molecular Weight	514.69 g/mol
Exact Mass	514.26
IUPAC Name	1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILES	CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)CCC3)CC1.CC(C)c1ccc(CNC=O)cc1
InChI	InChI=1S/C16H23N3O3S.C11H15NO/c1-13(20)18-8-10-19(11-9-18)23(21,22)15-6-5-14-4-3-7-17(2)16(14)12-15;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h5-6,12H,3-4,7-11H2,1-2H3;3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKey	VXIXMKUNYSXSRM-UHFFFAOYSA-N
XLogP	2.98
TPSA	90.03 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?

The IUPAC name of 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561211) is 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.

What is the SMILES notation for 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?

The canonical SMILES for 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)CCC3)CC1.CC(C)c1ccc(CNC=O)cc1.

What is the InChIKey of 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?

The InChIKey is VXIXMKUNYSXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C11H15NO/c1-13(20)18-8-10-19(11-9-18)23(21,22)15-6-5-14-4-3-7-17(2)16(14)12-15;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h5-6,12H,3-4,7-11H2,1-2H3;3-6,8-9H,7H2,1-2H3,(H,12,13).

What are the key properties of 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?

1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 514.69 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).