2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide

C20H22N4O4S — CID 55681981

IUPAC2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2)CCN1
InChIInChI=1S/C20H22N4O4S/c25-19-8-3-15-11-17(6-7-18(15)23-19)29(27,28)22-12-14-1-4-16(5-2-14)24-10-9-21-20(26)13-24/h1-2,4-7,11,22H,3,8-10,12-13H2,(H,21,26)(H,23,25)
InChIKeyLXQGPGTZUAJCEK-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.99
Rot. Bonds5

About 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide

2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 55681981) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID55681981
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2)CCN1
InChIInChI=1S/C20H22N4O4S/c25-19-8-3-15-11-17(6-7-18(15)23-19)29(27,28)22-12-14-1-4-16(5-2-14)24-10-9-21-20(26)13-24/h1-2,4-7,11,22H,3,8-10,12-13H2,(H,21,26)(H,23,25)
InChIKeyLXQGPGTZUAJCEK-UHFFFAOYSA-N
XLogP0.99
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide with MolForge

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Related Compounds

3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 55681982
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
N-(2-morpholin-4-ylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8777856
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 51200460
2-oxo-N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8843324
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3240670
N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122253370
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]acetamide
CID 8801657
2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 120721593

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 55681981) is 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1CN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2)CCN1.
What is the InChIKey of 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is LXQGPGTZUAJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-19-8-3-15-11-17(6-7-18(15)23-19)29(27,28)22-12-14-1-4-16(5-2-14)24-10-9-21-20(26)13-24/h1-2,4-7,11,22H,3,8-10,12-13H2,(H,21,26)(H,23,25).
What are the key properties of 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 414.49 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 55681981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).