(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide

C30H38N4O4S — CID 54529349

IUPAC(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(N(CC)CC)cc4)ccc3NC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C30H38N4O4S/c1-6-20-9-16-24(17-10-20)39(37,38)33-27-25-19-21(11-18-26(25)32-30(4,5)28(27)35)29(36)31-22-12-14-23(15-13-22)34(7-2)8-3/h9-19,27-28,32-33,35H,6-8H2,1-5H3,(H,31,36)/t27-,28+/m1/s1
InChIKeyYVJYREOHTLLPHB-IZLXSDGUSA-N
MW550.73 g/mol
LogP4.93
Rot. Bonds9

About (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide

(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide (PubChem CID 54529349) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide
PubChem CID54529349
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(N(CC)CC)cc4)ccc3NC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C30H38N4O4S/c1-6-20-9-16-24(17-10-20)39(37,38)33-27-25-19-21(11-18-26(25)32-30(4,5)28(27)35)29(36)31-22-12-14-23(15-13-22)34(7-2)8-3/h9-19,27-28,32-33,35H,6-8H2,1-5H3,(H,31,36)/t27-,28+/m1/s1
InChIKeyYVJYREOHTLLPHB-IZLXSDGUSA-N
XLogP4.93
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N,2,2-trimethyl-N-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 54216718
(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 54349489
N-[4-(diethylamino)phenyl]-4-(methylsulfamoyl)benzamide
CID 27229396
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-4-(diethylamino)benzamide
CID 51566582
4-(cyclopentylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 109059369
N-[4-(diethylamino)phenyl]-4-(phenylsulfamoyl)benzamide
CID 27229305
N-(4-ethylphenyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 109058950
4-ethyl-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17108469
N-[4-(diethylamino)phenyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 27229309
4-[dimethylsulfamoyl(methyl)amino]-N-(4-ethylphenyl)benzamide
CID 53283203
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396
1-N-[4-(diethylamino)phenyl]-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142108

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide (CID 54529349) is (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(N(CC)CC)cc4)ccc3NC(C)(C)[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is YVJYREOHTLLPHB-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-6-20-9-16-24(17-10-20)39(37,38)33-27-25-19-21(11-18-26(25)32-30(4,5)28(27)35)29(36)31-22-12-14-23(15-13-22)34(7-2)8-3/h9-19,27-28,32-33,35H,6-8H2,1-5H3,(H,31,36)/t27-,28+/m1/s1.
What are the key properties of (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide?
(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 54529349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).