(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide

C24H31N3O6S — CID 92665559

IUPAC(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
SMILESCCOC(CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)OCC
InChIInChI=1S/C24H31N3O6S/c1-3-32-22(33-4-2)14-15-25-24(29)23(17-8-6-5-7-9-17)27-34(30,31)19-11-12-20-18(16-19)10-13-21(28)26-20/h5-9,11-12,16,22-23,27H,3-4,10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t23-/m0/s1
InChIKeyPDUQRPKNTRBCED-QHCPKHFHSA-N
MW489.59 g/mol
LogP2.50
Rot. Bonds12

About (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide

(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide (PubChem CID 92665559) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
PubChem CID92665559
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
SMILESCCOC(CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)OCC
InChIInChI=1S/C24H31N3O6S/c1-3-32-22(33-4-2)14-15-25-24(29)23(17-8-6-5-7-9-17)27-34(30,31)19-11-12-20-18(16-19)10-13-21(28)26-20/h5-9,11-12,16,22-23,27H,3-4,10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t23-/m0/s1
InChIKeyPDUQRPKNTRBCED-QHCPKHFHSA-N
XLogP2.50
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864439
N-cyclohexyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864416
N-(3-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864411
N-(4-bromo-3-methylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864405
N-(3-chloro-2-methylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864432
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenyl-N-(3-phenylpropyl)propanamide
CID 20865784
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
N-(1,2-diphenylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 46557664
N-cyclohexyl-N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 6619842
N-[4-(4-chlorophenyl)-2-oxo-1-phenylbutyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 146798513
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 20864430
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]hexanoic acid
CID 16762964

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide (CID 92665559) is (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide is CCOC(CCNC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)OCC.
What is the InChIKey of (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide?
The InChIKey is PDUQRPKNTRBCED-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-3-32-22(33-4-2)14-15-25-24(29)23(17-8-6-5-7-9-17)27-34(30,31)19-11-12-20-18(16-19)10-13-21(28)26-20/h5-9,11-12,16,22-23,27H,3-4,10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t23-/m0/s1.
What are the key properties of (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide?
(2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide has a molecular weight of 489.59 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,3-diethoxypropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide is sourced from PubChem (CID 92665559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).