N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C23H28N4O5S — CID 3241425

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C23H28N4O5S/c1-32-21-5-3-2-4-20(21)26-12-14-27(15-13-26)23(29)10-11-24-33(30,31)18-7-8-19-17(16-18)6-9-22(28)25-19/h2-5,7-8,16,24H,6,9-15H2,1H3,(H,25,28)
InChIKeyCEELDHJTPBTSNL-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.60
Rot. Bonds7

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 3241425) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID3241425
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C23H28N4O5S/c1-32-21-5-3-2-4-20(21)26-12-14-27(15-13-26)23(29)10-11-24-33(30,31)18-7-8-19-17(16-18)6-9-22(28)25-19/h2-5,7-8,16,24H,6,9-15H2,1H3,(H,25,28)
InChIKeyCEELDHJTPBTSNL-UHFFFAOYSA-N
XLogP1.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 3241425) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is CEELDHJTPBTSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-32-21-5-3-2-4-20(21)26-12-14-27(15-13-26)23(29)10-11-24-33(30,31)18-7-8-19-17(16-18)6-9-22(28)25-19/h2-5,7-8,16,24H,6,9-15H2,1H3,(H,25,28).
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 472.57 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 3241425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).